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

• ChemBase ID: 121563
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nc2ccccn2c(=O)c1C=O
• InChI: InChI=1S/C15H18N4O2/c1-2-17-7-9-18(10-8-17)14-12(11-20)15(21)19-6-4-3-5-13(19)16-14/h3-6,11H,2,7-10H2,1H3
• InChIKey: GMZLSUYJTQDLMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215916
• PubChem CID: 2772166

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3315164
• LogD (pH = 7.4): 0.22278939
• Log P: 0.48504964
• Molar Refractivity: 91.882 cm^3
• Polarizability: 30.130068 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true