tert-butyl N-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]carbamate

• ChemBase ID: 804444
• Molecular Formular: C11H14F3N3O2
• Molecular Mass: 277.2429696
• Monoisotopic Mass: 277.10381136
• SMILES: N(C(=O)OC(C)(C)C)c1cc(nc(n1)C)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1nc(C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N3O2/c1-6-15-7(11(12,13)14)5-8(16-6)17-9(18)19-10(2,3)4/h5H,1-4H3,(H,15,16,17,18)
• InChIKey: MOKGARDGZTUZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]carbamate
• Synonyms: TERT-BUTYL 6-(TRIFLUOROMETHYL)-2-METHYLPYRIMIDIN-4-YLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.735973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.299165
• LogD (pH = 7.4): 3.2991693
• Log P: 3.2991712
• Molar Refractivity: 63.5541 cm^3
• Polarizability: 22.756073 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%