Showing Compound Card for 5-tert-Butylpyrimidin-2(1H)-one (CDB005671)

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Record Information
Version1.0
Created at2020-04-27 16:44:02 UTC
Updated at2021-01-22 17:44:17 UTC
CannabisDB IDCDB005671
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name5-tert-Butylpyrimidin-2(1H)-one
Description5-tert-Butylpyrimidin-2(1H)-one belongs to the class of organic compounds known as pyrimidones. Pyrimidone is the name given to either of two heterocyclic isomers: 2-pyrimidone and 4-pyrimidone. The compounds can also be called 2-hydroxypyrimidine or 4-hydroxypyrimidine respectively, based on a substituted pyrimidine, or 1,3-diazine, ring. Pirimidones and alkylated pyrimidones are the basis for many biologically important molecules, such as cytosine or metharbital. 5-Tert-butylpyrimidin-2(1H)-one is the tert-butylated derivative at position 5 of 2-pyrimidone. 5-Tert-butylpyrimidin-2(1H)-one is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke (Ref: Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC8H12N2O
Average Molecular Weight152.2
Monoisotopic Molecular Weight152.095
IUPAC Name5-tert-butylpyrimidin-2-ol
Traditional Name5-tert-butylpyrimidin-2-ol
CAS Registry NumberNot Available
SMILES
CC(C)(C)C1=CN=C(O)N=C1
InChI Identifier
InChI=1S/C8H12N2O/c1-8(2,3)6-4-9-7(11)10-5-6/h4-5H,1-3H3,(H,9,10,11)
InChI KeyRBQAKESKRPTPTQ-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidones
Alternative Parents
Substituents
  • Pyrimidone
  • Hydropyrimidine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP2.01ALOGPS
logP1.97ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)13.92ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.01 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.32 m³·mol⁻¹ChemAxon
Polarizability16.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5-tert-Butylpyrimidin-2(1H)-one, 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 ID23979944
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14943594
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available