2-chloro-N-(3,5-dichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase ID: 95712
• Molecular Formular: C12H5Cl3F3N3O
• Molecular Mass: 370.5418096
• Monoisotopic Mass: 368.9450295
• SMILES: n1c(ncc(c1C(F)(F)F)C(=O)Nc1cc(cc(c1)Cl)Cl)Cl
• Canonical SMILES: Clc1ncc(c(n1)C(F)(F)F)C(=O)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C12H5Cl3F3N3O/c13-5-1-6(14)3-7(2-5)20-10(22)8-4-19-11(15)21-9(8)12(16,17)18/h1-4H,(H,20,22)
• InChIKey: NLRGWKVQZPYNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,5-dichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-chloro-N-(3,5-dichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• Synonyms: N5-(3,5-dichlorophenyl)-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide

Database IDs

• MDL Number: MFCD00111075
• PubChem SID: 162082361
• PubChem CID: 2780275

CALCULATED PROPERTIES

• Acid pKa: 9.201532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.521877
• LogD (pH = 7.4): 4.5154953
• Log P: 4.521959
• Molar Refractivity: 78.9657 cm^3
• Polarizability: 28.46243 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true