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

• ChemBase ID: 123054
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: n12c(=O)c(c(nc1cccc2)NCC=C)C=O
• Canonical SMILES: C=CCNc1nc2ccccn2c(=O)c1C=O
• InChI: InChI=1S/C12H11N3O2/c1-2-6-13-11-9(8-16)12(17)15-7-4-3-5-10(15)14-11/h2-5,7-8,13H,1,6H2
• InChIKey: CFFSOMVZWYPUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-2-[(prop-2-en-1-yl)amino]-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 4-oxo-2-(prop-2-en-1-ylamino)pyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 2-(allylamino)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• PubChem SID: 162217407
• PubChem CID: 42648472

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62927634
• LogD (pH = 7.4): 0.62932336
• Log P: 0.62932396
• Molar Refractivity: 74.9513 cm^3
• Polarizability: 23.567604 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true