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

• ChemBase ID: 123053
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n12c(=O)c(c(nc1cccc2)NCCOC)C=O
• Canonical SMILES: COCCNc1nc2ccccn2c(=O)c1C=O
• InChI: InChI=1S/C12H13N3O3/c1-18-7-5-13-11-9(8-16)12(17)15-6-3-2-4-10(15)14-11/h2-4,6,8,13H,5,7H2,1H3
• InChIKey: GUNJJAGBJCLLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217406
• PubChem CID: 42648471

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1489413
• LogD (pH = 7.4): -0.14890185
• Log P: -0.14890134
• Molar Refractivity: 76.8321 cm^3
• Polarizability: 24.538387 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true