Showing Compound Card for 1,3,6-Trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine (CDB006056)

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Record Information
Version1.0
Created at2020-04-27 17:24:58 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006056
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,3,6-Trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine
Description1,3,6-Trimethyl-1,2,3,4-tetrahydropyrimidin-2-one belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 1,3,6-Trimethyl-1,2,3,4-tetrahydropyrimidin-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,3,6-Trimethyl-1,2,3,4-tetrahydropyrimidin-2-one 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 FormulaC7H12N2O
Average Molecular Weight140.19
Monoisotopic Molecular Weight140.095
IUPAC Name1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidin-2-one
Traditional Name1,3,4-trimethyl-6H-pyrimidin-2-one
CAS Registry NumberNot Available
SMILES
CN1CC=C(C)N(C)C1=O
InChI Identifier
InChI=1S/C7H12N2O/c1-6-4-5-8(2)7(10)9(6)3/h4H,5H2,1-3H3
InChI KeyZXDMYRZMGPHULW-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
logP0.69ALOGPS
logP-0.27ChemAxon
logS0.64ALOGPS
pKa (Strongest Basic)-5.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.55 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.43 m³·mol⁻¹ChemAxon
Polarizability15.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 ID4955404
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6453007
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available