2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 113438
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2C)N1CC(CC(C1)C)C
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2C)N1CC(C)CC(C1)C
• InChI: InChI=1S/C17H21N3O2/c1-11-7-12(2)9-19(8-11)16-14(10-21)17(22)20-6-4-5-13(3)15(20)18-16/h4-6,10-12H,7-9H2,1-3H3
• InChIKey: FDZVVYMYGIRRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 2-(3,5-Dimethylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine- 3-carbaldehyde

Database IDs

• MDL Number: MFCD03492066
• PubChem SID: 162097907
• PubChem CID: 2770827

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.256945
• LogD (pH = 7.4): 2.2569838
• Log P: 2.2569845
• Molar Refractivity: 96.5256 cm^3
• Polarizability: 32.277714 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.992

Product Information

• Purity: 95+%