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

• ChemBase ID: 121564
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)c1nc2ccccn2c(=O)c1C=O
• InChI: InChI=1S/C20H20N4O3/c1-27-16-7-5-15(6-8-16)22-10-12-23(13-11-22)19-17(14-25)20(26)24-9-3-2-4-18(24)21-19/h2-9,14H,10-13H2,1H3
• InChIKey: IDBANIMZRNPOOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215917
• PubChem CID: 2019890

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8482323
• LogD (pH = 7.4): 1.8615186
• Log P: 1.8616906
• Molar Refractivity: 114.0951 cm^3
• Polarizability: 38.173203 Å^3
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true