1-(4-hydroxy-6-methylpyrimidin-2-yl)piperidin-4-one

• ChemBase ID: 121116
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: c1(nc(cc(n1)C)O)N1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1nc(C)cc(n1)O
• InChI: InChI=1S/C10H13N3O2/c1-7-6-9(15)12-10(11-7)13-4-2-8(14)3-5-13/h6H,2-5H2,1H3,(H,11,12,15)
• InChIKey: MZJJGKUJGBNVTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-6-methylpyrimidin-2-yl)piperidin-4-one
• IUPAC Traditional name: 1-(4-hydroxy-6-methylpyrimidin-2-yl)piperidin-4-one
• Synonyms: 1-(4-hydroxy-6-methylpyrimidin-2-yl)piperidin-4-one

Database IDs

• PubChem SID: 162215469
• PubChem CID: 60180323

CALCULATED PROPERTIES

• Acid pKa: 12.441299
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2415087
• LogD (pH = 7.4): 1.2417836
• Log P: 1.241791
• Molar Refractivity: 56.4582 cm^3
• Polarizability: 20.647362 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true