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

• ChemBase ID: 30105
• Molecular Formular: C8H10ClN3O3
• Molecular Mass: 231.6363
• Monoisotopic Mass: 231.04106888
• SMILES: c1(=O)n(c(cc(=O)n1C)NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)Nc1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C8H10ClN3O3/c1-11-5(10-6(13)4-9)3-7(14)12(2)8(11)15/h3H,4H2,1-2H3,(H,10,13)
• InChIKey: HMSZMICYINCVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01342699
• PubChem SID: 160993412
• PubChem CID: 1409293

CALCULATED PROPERTIES

• Acid pKa: 13.122312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5529478
• LogD (pH = 7.4): -0.55294853
• Log P: -0.5529478
• Molar Refractivity: 62.8957 cm^3
• Polarizability: 20.175512 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false