2-chloro-N-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase ID: 12778
• Molecular Formular: C7H8ClN3O3
• Molecular Mass: 217.60972
• Monoisotopic Mass: 217.02541881
• SMILES: [nH]1c(=O)[nH]c(c(c1=O)NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)Nc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C7H8ClN3O3/c1-3-5(10-4(12)2-8)6(13)11-7(14)9-3/h2H2,1H3,(H,10,12)(H2,9,11,13,14)
• InChIKey: BPJLEHPOYRPITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• Synonyms: 2-Chloro-N-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-acetamide

Database IDs

• CAS Number: 27870-38-8
• MDL Number: MFCD02225318
• PubChem SID: 160976085
• PubChem CID: 820595

CALCULATED PROPERTIES

• Acid pKa: 9.049443
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1811543
• LogD (pH = 7.4): -1.1905494
• Log P: -1.1810331
• Molar Refractivity: 49.6103 cm^3
• Polarizability: 18.371029 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false