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

• ChemBase ID: 64874
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: [nH]1c(=O)[nH]c(c(c1=O)Cl)C
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1Cl
• InChI: InChI=1S/C5H5ClN2O2/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10)
• InChIKey: YFTMPDGCVOWZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16018-87-4
• MDL Number: MFCD00466419
• PubChem SID: 162030613
• PubChem CID: 95268

CALCULATED PROPERTIES

• Acid pKa: 7.3560505
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.001628392
• LogD (pH = 7.4): -0.31054917
• Log P: 0.00756736
• Molar Refractivity: 36.5797 cm^3
• Polarizability: 13.427387 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%