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

• ChemBase ID: 80200
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: n1c(n(C)c(=O)cc1O)O
• Canonical SMILES: Cn1c(O)nc(cc1=O)O
• InChI: InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2,8H,1H3,(H,6,10)
• InChIKey: LIEBUXGPRGTSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-3-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-dihydroxy-3-methylpyrimidin-4-one
• Synonyms: 2,6-dihydroxy-3-methyl-3,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD00829288
• PubChem SID: 162067320
• PubChem CID: 736435

CALCULATED PROPERTIES

• Acid pKa: 5.776797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13799676
• LogD (pH = 7.4): -1.5808097
• Log P: 0.32397076
• Molar Refractivity: 42.6662 cm^3
• Polarizability: 12.142711 Å^3
• Polar Surface Area: 73.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true