N-{[2-(chloromethyl)pyrimidin-5-yl]methyl}acetamide

• ChemBase ID: 801992
• Molecular Formular: C8H10ClN3O
• Molecular Mass: 199.6375
• Monoisotopic Mass: 199.05123964
• SMILES: CC(=O)NCc1cnc(nc1)CCl
• Canonical SMILES: ClCc1ncc(cn1)CNC(=O)C
• InChI: InChI=1S/C8H10ClN3O/c1-6(13)10-3-7-4-11-8(2-9)12-5-7/h4-5H,2-3H2,1H3,(H,10,13)
• InChIKey: SFLAJLOEXKWLFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(chloromethyl)pyrimidin-5-yl]methyl}acetamide
• IUPAC Traditional name: N-{[2-(chloromethyl)pyrimidin-5-yl]methyl}acetamide
• Synonyms: N-([2-(CHLOROMETHYL)PYRIMIDIN-5-YL]METHYL)ACETAMIDE

CALCULATED PROPERTIES

• Acid pKa: 14.040848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14137156
• LogD (pH = 7.4): 0.14137411
• Log P: 0.14137423
• Molar Refractivity: 50.0171 cm^3
• Polarizability: 18.998852 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%