Showing Compound Card for 5,7-Dimethylpyrrolo[3,2-d]pyrimidine (CDB006003)

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Record Information
Version1.0
Created at2020-04-27 17:19:16 UTC
Updated at2021-01-06 19:07:00 UTC
CannabisDB IDCDB006003
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name5,7-Dimethylpyrrolo[3,2-d]pyrimidine
Description5,7-Dimethylpyrrolo[3,2-d]pyrimidine belongs to the class of organic compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 5,7-Dimethylpyrrolo[3,2-d]pyrimidine is a moderately basic compound (based on its pKa). 5,7-Dimethylpyrrolo[3,2-d]pyrimidine 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 FormulaC8H9N3
Average Molecular Weight147.18
Monoisotopic Molecular Weight147.0796
IUPAC Name5,7-dimethyl-5H-pyrrolo[3,2-d]pyrimidine
Traditional Name5,7-dimethylpyrrolo[3,2-d]pyrimidine
CAS Registry NumberNot Available
SMILES
CN1C=C(C)C2=NC=NC=C12
InChI Identifier
InChI=1S/C8H9N3/c1-6-4-11(2)7-3-9-5-10-8(6)7/h3-5H,1-2H3
InChI KeyLHJWZCZCZDYBAX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolopyrimidines
Sub ClassNot Available
Direct ParentPyrrolopyrimidines
Alternative Parents
Substituents
  • Pyrrolopyrimidine
  • Substituted pyrrole
  • Pyrimidine
  • N-methylpyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP0.61ALOGPS
logP1.27ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.71 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.37 m³·mol⁻¹ChemAxon
Polarizability15.78 ųChemAxon
Number of Rings2ChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound59430756
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available