2-(piperazin-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 254453
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: n12c(nc(cc1=O)CN1CCNCC1)cccc2
• Canonical SMILES: O=c1cc(CN2CCNCC2)nc2n1cccc2
• InChI: InChI=1S/C13H16N4O/c18-13-9-11(10-16-7-4-14-5-8-16)15-12-3-1-2-6-17(12)13/h1-3,6,9,14H,4-5,7-8,10H2
• InChIKey: RQXHRIPUYWEVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-(piperazin-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-(piperazin-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• MDL Number: MFCD09802187
• PubChem SID: 164310363
• PubChem CID: 43090470

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2557092
• LogD (pH = 7.4): -1.9411638
• Log P: -0.13395281
• Molar Refractivity: 72.7741 cm^3
• Polarizability: 26.751514 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): -0.559

Product Information

• Purity: 95%