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

• ChemBase ID: 123051
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: n12c(=O)c(c(nc1cccc2)NCc1ccccc1)C=O
• Canonical SMILES: O=Cc1c(NCc2ccccc2)nc2n(c1=O)cccc2
• InChI: InChI=1S/C16H13N3O2/c20-11-13-15(17-10-12-6-2-1-3-7-12)18-14-8-4-5-9-19(14)16(13)21/h1-9,11,17H,10H2
• InChIKey: ZTIBIUZXKISBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217404
• PubChem CID: 42648470

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6225003
• LogD (pH = 7.4): 1.6225467
• Log P: 1.6225473
• Molar Refractivity: 90.4012 cm^3
• Polarizability: 29.704262 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true