benzyl N-[(4-formyl-6-methylpyrimidin-2-yl)methyl]carbamate

• ChemBase ID: 803667
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: N(C(=O)OCc1ccccc1)Cc1nc(cc(n1)C)C=O
• Canonical SMILES: O=Cc1nc(CNC(=O)OCc2ccccc2)nc(c1)C
• InChI: InChI=1S/C15H15N3O3/c1-11-7-13(9-19)18-14(17-11)8-16-15(20)21-10-12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3,(H,16,20)
• InChIKey: BEXNYIFUNVUURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(4-formyl-6-methylpyrimidin-2-yl)methyl]carbamate
• IUPAC Traditional name: benzyl N-[(4-formyl-6-methylpyrimidin-2-yl)methyl]carbamate
• Synonyms: BENZYL [(4-FORMYL-6-METHYLPYRIMIDIN-2-YL)METHYL]CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 13.122232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5386548
• LogD (pH = 7.4): 2.5386555
• Log P: 2.5386562
• Molar Refractivity: 77.1767 cm^3
• Polarizability: 29.242159 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%