Cannabis Compound Database: Showing Compound Card for Cyprodinil (CDB006249)

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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 20:22:45 UTC

Updated at

2020-12-07 19:12:21 UTC

CannabisDB ID

CDB006249

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Cyprodinil

Description

Cyprodinil, also known as HSDB 7019, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review a significant number of articles have been published on Cyprodinil.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Anilino-4-cyclopropyl-6-methylpyrimidine	ChEBI
4-Cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine	ChEBI
HSDB 7019	ChEBI
4-Cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine, 9ci	HMDB
4-Cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine	HMDB
CGA 219417	HMDB
Chorus	HMDB
Unix	HMDB

Chemical Formula

C₁₄H₁₅N₃

Average Molecular Weight

225.289

Monoisotopic Molecular Weight

225.126597495

IUPAC Name

4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine

Traditional Name

cyprodinil

CAS Registry Number

121552-61-2

SMILES

CC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC1

InChI Identifier

InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)

InChI Key

HAORKNGNJCEJBX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Aminopyrimidine
Pyrimidine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Secondary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aminopyrimidine (CHEBI:4045 )
secondary amino compound (CHEBI:4045 )
cyclopropanes (CHEBI:4045 )
anilinopyrimidine fungicide (CHEBI:4045 )
Pyrimidine fungicides (C10914 )

Ontology

Nutrient

Environmental role:

Environmental contaminant

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	76°C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.013 mg/mL at 25°C	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.81	ALOGPS
logP	3.21	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.81 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	67.74 m³·mol⁻¹	ChemAxon
Polarizability	25.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-00fr-4290000000-f088b7fef390e663204d	2014-09-20	View Spectrum
Predicted GC-MS	Cyprodinil, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0007-6950000000-f17fce1a96ed5bde30a5	Spectrum
Predicted GC-MS	Cyprodinil, 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 , positive	splash10-004i-0490000000-8f88a41f0dfe7344c604	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-0090000000-fd3a61903d40198df7d4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-0090000000-f52ea394c62447ba0a2c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-0090000000-2d15c5dd9f21ee25a8b4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-0290000000-43ced9830abf3b0889c1	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-3960000000-a124b587828c84b2b65b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-052f-6920000000-f79eca057fa37add62dd	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-0090000000-cf30b6321a10e54bc297	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-0090000000-fd3a61903d40198df7d4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-0090000000-93b094da23dbe116b3a2	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-0290000000-b6d9ca82e7d5916c4497	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-3960000000-99c3dc00031128590eb0	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-052f-6910000000-f5544481895e21e260c5	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-0490000000-660d822f8bfc799c77f3	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-0090000000-11fe6b653adee3f721e6	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-0090000000-bf6704c419a85744dd1f	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-0290000000-88482c33019c893eab43	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-054o-6920000000-14c1278d0b8354809764	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9400000000-c7e923496f3dbedce541	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0190000000-287419b36dc02932bb06	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-2490000000-1e7448c847d477d1ea81	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9400000000-27beedea7c7afe310998	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-6e30703a878d7ac95d29	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-3690000000-df70377ed56503413ca3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9710000000-53724384041859054ef3	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

HMDB0034853

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013419

KNApSAcK ID

Not Available

Chemspider ID

77885

KEGG Compound ID

C10914

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86367

PDB ID

Not Available

ChEBI ID

4045

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 Cyprodinil (CDB006249)

Structure for CDB006249 (Cyprodinil)