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

• ChemBase ID: 803592
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: N(C(=O)OCc1ccccc1)CCc1ncc(cn1)C=O
• Canonical SMILES: O=Cc1cnc(nc1)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C15H15N3O3/c19-10-13-8-17-14(18-9-13)6-7-16-15(20)21-11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2,(H,16,20)
• InChIKey: LBSABAWTRUKVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 14.478335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7542669
• LogD (pH = 7.4): 1.7542676
• Log P: 1.7542677
• Molar Refractivity: 77.6698 cm^3
• Polarizability: 29.315077 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%