6-hydroxy-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 79819
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: n1c([nH]c(=O)cc1O)C
• Canonical SMILES: Oc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C5H6N2O2/c1-3-6-4(8)2-5(9)7-3/h2H,1H3,(H2,6,7,8,9)
• InChIKey: BPSGVKFIQZZFNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-hydroxy-2-methyl-3H-pyrimidin-4-one
• Synonyms: 6-hydroxy-2-methyl-3,4-dihydropyrimidin-4-one; 2-Methyl-4,6-dihydroxypyrimidine

Database IDs

• CAS Number: 1194-22-5
• MDL Number: MFCD00006104; MFCD00205627
• PubChem SID: 162044582
• PubChem CID: 222672

CALCULATED PROPERTIES

• Acid pKa: 6.303691
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43647262
• LogD (pH = 7.4): -1.5013019
• Log P: -0.3731024
• Molar Refractivity: 40.6282 cm^3
• Polarizability: 11.60547 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%