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

• ChemBase ID: 808141
• Molecular Formular: C10H14N4O3
• Molecular Mass: 238.24316
• Monoisotopic Mass: 238.10659033
• SMILES: C1(=O)CNCCN1c1nc(cc(n1)OC)OC
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCNCC1=O
• InChI: InChI=1S/C10H14N4O3/c1-16-7-5-8(17-2)13-10(12-7)14-4-3-11-6-9(14)15/h5,11H,3-4,6H2,1-2H3
• InChIKey: YZTZESMPNXBHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.0009501
• LogD (pH = 7.4): -0.011021115
• Log P: 0.04079605
• Molar Refractivity: 60.3659 cm^3
• Polarizability: 23.036726 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 17.191967
• H Acceptors: 6
• H Donor: 1

PROPERTIES

Product Information

• Purity: 98%