Cannabis Compound Database: Showing Compound Card for 4-amino-2-propyl-Pyrimidine (CDB005994)

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

Not Available

Record Information

Version

1.0

Created at

2020-04-27 17:18:23 UTC

Updated at

2021-01-04 20:37:47 UTC

CannabisDB ID

CDB005994

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

4-amino-2-propyl-Pyrimidine

Description

4-Amino-2-propyl-pyrimidine, also known as p-propylpyrimidin-4-amine, belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 4-Amino-2-propyl-pyrimidine is a weakly basic compound. 4-amino-2-propyl-pyrimidine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₇H₁₁N₃

Average Molecular Weight

137.19

Monoisotopic Molecular Weight

137.0953

IUPAC Name

2-propyl-3,4-dihydropyrimidin-4-imine

Traditional Name

2-propyl-3H-pyrimidin-4-imine

CAS Registry Number

Not Available

SMILES

CCCC1=NC=CC(=N)N1

InChI Identifier

InChI=1S/C7H11N3/c1-2-3-7-9-5-4-6(8)10-7/h4-5H,2-3H2,1H3,(H2,8,9,10)

InChI Key

BTMCCOMLYMKBFL-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.52	ALOGPS
logP	0.76	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.02	ChemAxon
pKa (Strongest Basic)	3.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	48.24 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	51.05 m³·mol⁻¹	ChemAxon
Polarizability	15.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14277774

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18948848

PDB ID

Not Available

ChEBI ID

Not Available

References

General References

Not Available

Showing Compound Card for 4-amino-2-propyl-Pyrimidine (CDB005994)

Structure for CDB005994 (4-amino-2-propyl-Pyrimidine)