benzyl N-[2-(5-aminopyrimidin-2-yl)ethyl]carbamate

• ChemBase ID: 803835
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: N(C(=O)OCc1ccccc1)CCc1ncc(cn1)N
• Canonical SMILES: O=C(OCc1ccccc1)NCCc1ncc(cn1)N
• InChI: InChI=1S/C14H16N4O2/c15-12-8-17-13(18-9-12)6-7-16-14(19)20-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10,15H2,(H,16,19)
• InChIKey: UCXZLTMRWBXKJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[2-(5-aminopyrimidin-2-yl)ethyl]carbamate
• IUPAC Traditional name: benzyl N-[2-(5-aminopyrimidin-2-yl)ethyl]carbamate
• Synonyms: BENZYL [2-(5-AMINOPYRIMIDIN-2-YL)ETHYL]CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 14.794845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2657561
• LogD (pH = 7.4): 1.265789
• Log P: 1.2657895
• Molar Refractivity: 75.7862 cm^3
• Polarizability: 28.546741 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%