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

• ChemBase ID: 13444
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1cc(c2n(c1)c(=O)c(c(n2)N1CCN(CC1)C)C=O)C
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2C)N1CCN(CC1)C
• InChI: InChI=1S/C15H18N4O2/c1-11-4-3-5-19-13(11)16-14(12(10-20)15(19)21)18-8-6-17(2)7-9-18/h3-5,10H,6-9H2,1-2H3
• InChIKey: ZTJAYTWWHYUFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03492065
• PubChem SID: 160976751
• PubChem CID: 890556

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0385845
• LogD (pH = 7.4): 0.36183503
• Log P: 0.52379215
• Molar Refractivity: 91.4905 cm^3
• Polarizability: 30.130068 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.173

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%