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

• ChemBase ID: 184207
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1(c(=O)[nH]c(=O)c(c1)C)C(=O)C
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)C(=O)C
• InChI: InChI=1S/C7H8N2O3/c1-4-3-9(5(2)10)7(12)8-6(4)11/h3H,1-2H3,(H,8,11,12)
• InChIKey: YBXJEAPQVULNKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240117
• PubChem CID: 667607

CALCULATED PROPERTIES

• Acid pKa: 9.806062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47115344
• LogD (pH = 7.4): -0.4728144
• Log P: -0.47113222
• Molar Refractivity: 39.8923 cm^3
• Polarizability: 15.26889 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds