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

• ChemBase ID: 121561
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2)N1CCN(CC1)C
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2)N1CCN(CC1)C
• InChI: InChI=1S/C14H16N4O2/c1-16-6-8-17(9-7-16)13-11(10-19)14(20)18-5-3-2-4-12(18)15-13/h2-5,10H,6-9H2,1H3
• InChIKey: ZYEGEPJJCWHUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 154816-49-6
• MDL Number: MFCD03285279
• PubChem SID: 162215914
• PubChem CID: 799817

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4341437
• LogD (pH = 7.4): -0.033715554
• Log P: 0.12824167
• Molar Refractivity: 87.1334 cm^3
• Polarizability: 28.293533 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true