1-(4-methylpyrimidin-2-yl)piperazin-2-one

• ChemBase ID: 808143
• Molecular Formular: C9H12N4O
• Molecular Mass: 192.21778
• Monoisotopic Mass: 192.10111102
• SMILES: C1(=O)CNCCN1c1nc(ccn1)C
• Canonical SMILES: O=C1CNCCN1c1nccc(n1)C
• InChI: InChI=1S/C9H12N4O/c1-7-2-3-11-9(12-7)13-5-4-10-6-8(13)14/h2-3,10H,4-6H2,1H3
• InChIKey: FUXHIGQOEIJEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpyrimidin-2-yl)piperazin-2-one
• IUPAC Traditional name: 1-(4-methylpyrimidin-2-yl)piperazin-2-one
• Synonyms: 1-(4-METHYL-PYRIMIDIN-2-YL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 17.201296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7659414
• LogD (pH = 7.4): -0.7561257
• Log P: -0.7014063
• Molar Refractivity: 51.404 cm^3
• Polarizability: 19.6911 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%