9-methyl-4-oxo-2-(pyrrolidin-1-yl)-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 113439
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2C)N1CCCC1
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2C)N1CCCC1
• InChI: InChI=1S/C14H15N3O2/c1-10-5-4-8-17-12(10)15-13(11(9-18)14(17)19)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7H2,1H3
• InChIKey: KBDLCXLVGXYOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-4-oxo-2-(pyrrolidin-1-yl)-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 9-methyl-4-oxo-2-(pyrrolidin-1-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 9-Methyl-4-oxo-2-pyrrolidin-1-yl-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• MDL Number: MFCD01072122
• PubChem SID: 162099253
• PubChem CID: 800392

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.082442
• LogD (pH = 7.4): 1.0824697
• Log P: 1.08247
• Molar Refractivity: 82.9814 cm^3
• Polarizability: 26.76434 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.834

Product Information

• Purity: 95+%