ethyl 4-{3-formyl-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}piperazine-1-carboxylate

• ChemBase ID: 121569
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2c(C)cccn2c(=O)c1C=O
• InChI: InChI=1S/C17H20N4O4/c1-3-25-17(24)20-9-7-19(8-10-20)15-13(11-22)16(23)21-6-4-5-12(2)14(21)18-15/h4-6,11H,3,7-10H2,1-2H3
• InChIKey: JVYZXMOXLMCYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{3-formyl-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}piperazine-1-carboxylate
• Synonyms: ethyl 4-(3-formyl-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate

Database IDs

• PubChem SID: 162215922
• PubChem CID: 1856407

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.726766
• LogD (pH = 7.4): 0.72678536
• Log P: 0.7267856
• Molar Refractivity: 102.1339 cm^3
• Polarizability: 34.25302 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true