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

• ChemBase ID: 250636
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(=O)c(c([nH]c(=O)[nH]1)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C7H8N2O3/c1-3-5(4(2)10)6(11)9-7(12)8-3/h1-2H3,(H2,8,9,11,12)
• InChIKey: YVGRMDHVDOHDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22293-60-3
• MDL Number: MFCD02763852
• PubChem SID: 164306546
• PubChem CID: 7131306

CALCULATED PROPERTIES

• Acid pKa: 9.494318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.73639315
• LogD (pH = 7.4): -0.739791
• Log P: -0.7363497
• Molar Refractivity: 41.4138 cm^3
• Polarizability: 15.26889 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -0.371

Product Information

• Purity: 95%