5-hydroxy-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 188689
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: [nH]1c(=O)c(c([nH]c1=O)C)O
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1O
• InChI: InChI=1S/C5H6N2O3/c1-2-3(8)4(9)7-5(10)6-2/h8H,1H3,(H2,6,7,9,10)
• InChIKey: CMRSBOGQMSQPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-hydroxy-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-hydroxy-6-methylpyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 7417-28-9
• MDL Number: MFCD03807212
• PubChem SID: 164244599
• PubChem CID: 96369

CALCULATED PROPERTIES

• Acid pKa: 8.863622
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9002301
• LogD (pH = 7.4): -0.9146946
• Log P: -0.90004265
• Molar Refractivity: 33.7558 cm^3
• Polarizability: 12.181629 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds