Showing Compound Card for 5-Amino-4-methylpyrimidine (CDB005971)

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Record Information
Version1.0
Created at2020-04-27 17:16:00 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005971
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name5-Amino-4-methylpyrimidine
Description5-Amino-4-methylpyrimidine 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 six-membered aromatic heterocycle which consists of four carbon atoms and two nitrogen atoms at position 1 and 3. 5-amino-4-methylpyridine is a strongly basic compound (based on its pka). 5-Amino-4-methylpyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC5H7N3
Average Molecular Weight109.13
Monoisotopic Molecular Weight109.064
IUPAC Name4-methylpyrimidin-5-amine
Traditional Name4-methylpyrimidin-5-amine
CAS Registry Number3438-61-7
SMILES
CC1=NC=NC=C1N
InChI Identifier
InChI=1S/C5H7N3/c1-4-5(6)2-7-3-8-4/h2-3H,6H2,1H3
InChI KeyDQNDDUOCVSWTOW-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.03ALOGPS
logP-0.65ChemAxon
logS-0.06ALOGPS
pKa (Strongest Basic)2.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area51.8 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.01 m³·mol⁻¹ChemAxon
Polarizability11.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID197959
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound227541
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available