Showing Compound Card for Methylpyrrolopyrimidine (CDB005587)

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Record Information
Version1.0
Created at2020-04-27 16:35:30 UTC
Updated at2021-01-04 20:40:22 UTC
CannabisDB IDCDB005587
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethylpyrrolopyrimidine
DescriptionMethylpyrrolopyrazine, also known as 2-methyl-5H-pyrrolo[2,3-b]pyrazine, belongs to the class of organic compounds known as pyrrolopyrazines. Pyrrolopyrazines are compounds containing a pyrrolopyrazine moiety, which consists of a pyrrole ring fused to a pyrazine. Pyrrole is a 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4. Methylpyrrolopyrazine is a moderately basic compound. Methylpyrrolopyrazine is a methylated derivative of pyrrolopyrimidine. Methylpyrrolopyrazine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H7N3
Average Molecular Weight133.15
Monoisotopic Molecular Weight133.064
IUPAC Name2-methyl-5H-pyrrolo[3,2-d]pyrimidine
Traditional Name2-methyl-5H-pyrrolo[3,2-d]pyrimidine
CAS Registry NumberNot Available
SMILES
CC1=NC2=C(NC=C2)C=N1
InChI Identifier
InChI=1S/C7H7N3/c1-5-9-4-7-6(10-5)2-3-8-7/h2-4,8H,1H3
InChI KeyYAMSVLWOGCBDCA-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
  • Pyrimidine
  • 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
logP1.04ALOGPS
logP1.06ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)13.75ChemAxon
pKa (Strongest Basic)3.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.57 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.06 m³·mol⁻¹ChemAxon
Polarizability13.83 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMethylpyrrolopyrimidine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
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 ID27650293
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound58957267
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available