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

• ChemBase ID: 121576
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2C)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2c(C)cccn2c(=O)c1C=O
• InChI: InChI=1S/C18H21N3O4/c1-3-25-18(24)13-6-9-20(10-7-13)16-14(11-22)17(23)21-8-4-5-12(2)15(21)19-16/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3
• InChIKey: DOJNKUXQJHJYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215929
• PubChem CID: 2031152

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2524627
• LogD (pH = 7.4): 1.2524849
• Log P: 1.2524853
• Molar Refractivity: 103.34 cm^3
• Polarizability: 34.929626 Å^3
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true