2,2,2-trifluoroethyl N-[4-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)phenyl]carbamate

• ChemBase ID: 264599
• Molecular Formular: C14H12F3N3O3
• Molecular Mass: 327.2585896
• Monoisotopic Mass: 327.08307592
• SMILES: c1(nc([nH]c(=O)c1)C)c1ccc(NC(=O)OCC(F)(F)F)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nc(C)[nH]c(=O)c1)OCC(F)(F)F
• InChI: InChI=1S/C14H12F3N3O3/c1-8-18-11(6-12(21)19-8)9-2-4-10(5-3-9)20-13(22)23-7-14(15,16)17/h2-6H,7H2,1H3,(H,20,22)(H,18,19,21)
• InChIKey: CQNHYRBNSXQCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[4-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[4-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)phenyl]carbamate

Database IDs

• MDL Number: MFCD20731088
• PubChem SID: 164320509
• PubChem CID: 56828014

CALCULATED PROPERTIES

• Acid pKa: 11.538259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6009035
• LogD (pH = 7.4): 1.60089
• Log P: 1.6009183
• Molar Refractivity: 76.9695 cm^3
• Polarizability: 27.456661 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 1.731

Product Information

• Purity: 95%