2-phenyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 60938
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: n12c(nc(cc1=O)c1ccccc1)cccc2
• Canonical SMILES: O=c1cc(nc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C14H10N2O/c17-14-10-12(11-6-2-1-3-7-11)15-13-8-4-5-9-16(13)14/h1-10H
• InChIKey: VAKQBHALQXEEAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-phenylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-Phenyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• MDL Number: MFCD06637703
• PubChem SID: 162026679
• PubChem CID: 291529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8359647
• LogD (pH = 7.4): 1.8359708
• Log P: 1.8359708
• Molar Refractivity: 68.6122 cm^3
• Polarizability: 24.884493 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false