1-(4,6-dimethylpyrimidin-2-yl)piperazin-2-one

• ChemBase ID: 808142
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: C1(=O)CNCCN1c1nc(cc(n1)C)C
• Canonical SMILES: O=C1CNCCN1c1nc(C)cc(n1)C
• InChI: InChI=1S/C10H14N4O/c1-7-5-8(2)13-10(12-7)14-4-3-11-6-9(14)15/h5,11H,3-4,6H2,1-2H3
• InChIKey: GAMLEFJSEFGALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyrimidin-2-yl)piperazin-2-one
• IUPAC Traditional name: 1-(4,6-dimethylpyrimidin-2-yl)piperazin-2-one
• Synonyms: 1-(4,6-DIMETHYL-PYRIMIDIN-2-YL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 17.201002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6390486
• LogD (pH = 7.4): -0.62534165
• Log P: -0.5700361
• Molar Refractivity: 55.9955 cm^3
• Polarizability: 21.449781 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%