Cannabis Compound Database: Showing Compound Card for Pirimicarb (CDB006238)

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Identification Taxonomy Ontology Physical properties Spectra Protein target Pathways Concentrations Links References XML

Record Information

Version

1.0

Created at

2020-07-28 20:22:02 UTC

Updated at

2020-11-18 16:40:15 UTC

CannabisDB ID

CDB006238

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Pirimicarb

Description

Pirimicarb belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. Based on a literature review a significant number of articles have been published on Pirimicarb.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dimethylcarbamic acid 2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl ester	ChEBI
Dimethylcarbamate 2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl ester	Generator
2-dimethylamino-5,6-Dimethylpyrimidin-4-yldimethylcarbamate	MeSH
5,6-Dimethyl-2-dimethylamino-4-dimethylcarbamoyloxypyrimidine	MeSH
Pirimor	MeSH
Pyrimor	MeSH
ZZ-Aphox	MeSH

Chemical Formula

C₁₁H₁₈N₄O₂

Average Molecular Weight

238.2862

Monoisotopic Molecular Weight

238.14297584

IUPAC Name

2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl N,N-dimethylcarbamate

Traditional Name

pirimicarb

CAS Registry Number

23103-98-2

SMILES

CN(C)C(=O)OC1=NC(=NC(C)=C1C)N(C)C

InChI Identifier

InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3

InChI Key

YFGYUFNIOHWBOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Aminopyrimidine
Pyrimidine
Heteroaromatic compound
Carbamic acid ester
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

carbamate ester (CHEBI:8248 )
tertiary amino compound (CHEBI:8248 )
aminopyrimidine (CHEBI:8248 )
Carbamate insecticides (C11079 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	90.5°C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.7 mg/mL at 25°C [YALKOWSKY,SH & DANNENFELSER,RM (1992)]	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.45	ALOGPS
logP	1.8	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	4.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	66.65 m³·mol⁻¹	ChemAxon
Polarizability	25.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-01b9-9710000000-313bbf6b18b18b212ba3	2014-09-20	View Spectrum
Predicted GC-MS	Pirimicarb, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Pirimicarb, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 16V, positive	splash10-001i-0900000000-e5740c854eb7e7ad3c4f	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 7V, positive	splash10-000i-0090000000-119ebb68ddf4e440b683	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 14V, positive	splash10-0080-4790000000-4700bd197df64bf01172	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 21V, positive	splash10-00e9-8900000000-b7381858fe3ce0299f5d	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 28V, positive	splash10-00di-9500000000-b8cf29b1203436d01225	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 35V, positive	splash10-00di-9200000000-aa0be7983aec57fbab1a	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 42V, positive	splash10-00di-9100000000-6179a70cba6a22566220	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ 10V, positive	splash10-000i-0190000000-94b7560c0f9c519d58e9	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ 20V, positive	splash10-0fer-4960000000-51ffb682b0be3d517b36	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ 30V, positive	splash10-00di-9600000000-48515d1eeed29a5ccca4	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ 40V, positive	splash10-00di-9400000000-b32e71dc3f93b26df492	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ 50V, positive	splash10-00di-9300000000-407204c4c3da85d12b49	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT 0V, positive	splash10-001i-2900000000-d950836835aaf04daeb7	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 26V, positive	splash10-00e9-9800000000-5ce80c8c19f69148d8ba	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 38V, positive	splash10-00di-9300000000-b85802019265ab8ef32c	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 16V, positive	splash10-001i-0910000000-40accc9af95caf9e2357	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 16V, positive	splash10-00ei-9550000000-15b94f25ca195031ceb0	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-00di-9420000000-005b33570a1d36c2f1f8	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-03di-0090000000-c23356a41acab4bfe7ca	2020-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0190000000-df3ac4872d3bfbb37ef8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udu-4940000000-48e9e2ce7263ae73cdac	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9800000000-a5055c18aa1449e07430	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0190000000-07314debcdcbd5a16f98	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-6980000000-74a27d368386f745e7b9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00y0-9200000000-5fc58ffeb356a62f4146	2016-08-03	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.40 MHz, CDCl₃, experimental)		Spectrum

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0256598

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29348

KEGG Compound ID

C11079

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pirimicarb

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

8248

References

General References

Moulins JR, Blais M, Montsion K, Tully J, Mohan W, Gagnon M, McRitchie T, Kwong K, Snider N, Blais DR: Multiresidue Method of Analysis of Pesticides in Medical Cannabis. J AOAC Int. 2018 Nov 1;101(6):1948-1960. doi: 10.5740/jaoacint.17-0495. Epub 2018 May 29. [PubMed:29843862 ]

Showing Compound Card for Pirimicarb (CDB006238)

Structure for CDB006238 (Pirimicarb)