5-acetyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 236210
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1(c(=O)c(c[nH]c1=O)C(=O)C)C
• Canonical SMILES: CC(=O)c1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C7H8N2O3/c1-4(10)5-3-8-7(12)9(2)6(5)11/h3H,1-2H3,(H,8,12)
• InChIKey: XPMBJDVXFAFVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-acetyl-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-acetyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD22369810
• PubChem SID: 164292120
• PubChem CID: 71755660

CALCULATED PROPERTIES

• Acid pKa: 10.284941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7147534
• LogD (pH = 7.4): -0.7153055
• Log P: -0.7147463
• Molar Refractivity: 40.4914 cm^3
• Polarizability: 15.26889 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.33

Product Information

• Purity: 95%