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

• ChemBase ID: 803746
• Molecular Formular: C14H14ClN3O2
• Molecular Mass: 291.73286
• Monoisotopic Mass: 291.07745438
• SMILES: N(C(=O)OCc1ccccc1)Cc1ncc(cn1)CCl
• Canonical SMILES: ClCc1cnc(nc1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H14ClN3O2/c15-6-12-7-16-13(17-8-12)9-18-14(19)20-10-11-4-2-1-3-5-11/h1-5,7-8H,6,9-10H2,(H,18,19)
• InChIKey: RHWKWYVTOBHJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.657776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4745173
• LogD (pH = 7.4): 2.4745178
• Log P: 2.47452
• Molar Refractivity: 76.2533 cm^3
• Polarizability: 29.242977 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%