1-(pyrimidin-2-yl)piperazin-2-one

• ChemBase ID: 808140
• Molecular Formular: C8H10N4O
• Molecular Mass: 178.1912
• Monoisotopic Mass: 178.08546096
• SMILES: C1(=O)CNCCN1c1ncccn1
• Canonical SMILES: O=C1CNCCN1c1ncccn1
• InChI: InChI=1S/C8H10N4O/c13-7-6-9-4-5-12(7)8-10-2-1-3-11-8/h1-3,9H,4-6H2
• InChIKey: XCXAMWMCBMTBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)piperazin-2-one
• IUPAC Traditional name: 1-(pyrimidin-2-yl)piperazin-2-one
• Synonyms: 1-PYRIMIDIN-2-YL-PIPERAZIN-2-ONE

Database IDs

• CAS Number: 59637-59-1

CALCULATED PROPERTIES

• Acid pKa: 17.20159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8928177
• LogD (pH = 7.4): -0.8869128
• Log P: -0.8327765
• Molar Refractivity: 46.8125 cm^3
• Polarizability: 17.933577 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%