[amino(4-tert-butylphenyl)methylidene]amino 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 95715
• Molecular Formular: C17H16ClF3N4O2
• Molecular Mass: 400.7827496
• Monoisotopic Mass: 400.09138811
• SMILES: n1c(ncc(c1C(F)(F)F)C(=O)O/N=C(/c1ccc(cc1)C(C)(C)C)\N)Cl
• Canonical SMILES: Clc1ncc(c(n1)C(F)(F)F)C(=O)O/N=C(/c1ccc(cc1)C(C)(C)C)\N
• InChI: InChI=1S/C17H16ClF3N4O2/c1-16(2,3)10-6-4-9(5-7-10)13(22)25-27-14(26)11-8-23-15(18)24-12(11)17(19,20)21/h4-8H,1-3H3,(H2,22,25)
• InChIKey: NEEFVULJSLJHNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(4-tert-butylphenyl)methylidene]amino 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: [amino(4-tert-butylphenyl)methylidene]amino 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: O1-{[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbonyl}-4-(tert-butyl)benzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00113618
• PubChem SID: 162082364
• PubChem CID: 9582285

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8643074
• LogD (pH = 7.4): 4.8811755
• Log P: 4.881395
• Molar Refractivity: 95.3327 cm^3
• Polarizability: 34.95552 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true