tert-butyl N-(2-cyanopyrimidin-5-yl)-N-methylcarbamate

• ChemBase ID: 814621
• Molecular Formular: C11H14N4O2
• Molecular Mass: 234.25446
• Monoisotopic Mass: 234.11167571
• SMILES: N(C(=O)OC(C)(C)C)(C)c1cnc(nc1)C#N
• Canonical SMILES: CN(c1cnc(nc1)C#N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14N4O2/c1-11(2,3)17-10(16)15(4)8-6-13-9(5-12)14-7-8/h6-7H,1-4H3
• InChIKey: UWVOFPGZXCQFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-cyanopyrimidin-5-yl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-(2-cyanopyrimidin-5-yl)-N-methylcarbamate
• Synonyms: tert-butyl 2-cyanopyrimidin-5-yl(methyl)carbamate

Database IDs

• CAS Number: 182287-55-4

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2880379
• LogD (pH = 7.4): 1.288038
• Log P: 1.288038
• Molar Refractivity: 61.5129 cm^3
• Polarizability: 23.371143 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%