1-methyl-5-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 261785
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: c1(c2nc(cs2)C)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: Cn1cc(c2nc(cs2)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H9N3O2S/c1-5-4-15-8(10-5)6-3-12(2)9(14)11-7(6)13/h3-4H,1-2H3,(H,11,13,14)
• InChIKey: FDMIAHXVJGSECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-methyl-5-(4-methyl-1,3-thiazol-2-yl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-methyl-5-(4-methyl-1,3-thiazol-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD13368191
• PubChem SID: 164317695
• PubChem CID: 47002148

CALCULATED PROPERTIES

• Acid pKa: 9.546966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20414157
• LogD (pH = 7.4): 0.20113085
• Log P: 0.2041807
• Molar Refractivity: 54.5952 cm^3
• Polarizability: 20.707 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.214

Product Information

• Purity: 95%