2-chloro-N-(4,6-dimethoxypyrimidin-2-yl)acetamide

• ChemBase ID: 57988
• Molecular Formular: C8H10ClN3O3
• Molecular Mass: 231.6363
• Monoisotopic Mass: 231.04106888
• SMILES: c1(nc(cc(n1)OC)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nc(OC)cc(n1)OC
• InChI: InChI=1S/C8H10ClN3O3/c1-14-6-3-7(15-2)12-8(11-6)10-5(13)4-9/h3H,4H2,1-2H3,(H,10,11,12,13)
• InChIKey: AGRYLYMACWBTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
• Synonyms: 2-Chloro-N-(4,6-dimethoxypyrimidin-2-yl)acetamide

Database IDs

• MDL Number: MFCD03964630
• PubChem SID: 162062751
• PubChem CID: 2384448

CALCULATED PROPERTIES

• Acid pKa: 11.748714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3770483
• LogD (pH = 7.4): 1.3771285
• Log P: 1.3771482
• Molar Refractivity: 55.8379 cm^3
• Polarizability: 20.487127 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false