2-[(4-methylphenyl)amino]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 85334
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: n12c(nc(c(c1=O)C=O)Nc1ccc(cc1)C)cccc2
• Canonical SMILES: O=Cc1c(Nc2ccc(cc2)C)nc2n(c1=O)cccc2
• InChI: InChI=1S/C16H13N3O2/c1-11-5-7-12(8-6-11)17-15-13(10-20)16(21)19-9-3-2-4-14(19)18-15/h2-10,17H,1H3
• InChIKey: VQWZFDFADZUZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)amino]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 2-[(4-methylphenyl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 4-oxo-2-(4-toluidino)-4H-pyrido[1,2-a]pyrimidine-3-carboxaldehyde

Database IDs

• MDL Number: MFCD00858112
• PubChem SID: 162072450
• PubChem CID: 737121

CALCULATED PROPERTIES

• Acid pKa: 11.023489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.050392
• LogD (pH = 7.4): 2.0502996
• Log P: 2.0503979
• Molar Refractivity: 92.3882 cm^3
• Polarizability: 29.629683 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true