{[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino 3-(trifluoromethyl)benzoate

• ChemBase ID: 96728
• Molecular Formular: C14H8Cl2F3N3O2S
• Molecular Mass: 410.1984296
• Monoisotopic Mass: 408.96663753
• SMILES: n1c(nc(c(c1Cl)/C=N/OC(=O)c1cccc(c1)C(F)(F)F)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/OC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8Cl2F3N3O2S/c1-25-13-21-10(15)9(11(16)22-13)6-20-24-12(23)7-3-2-4-8(5-7)14(17,18)19/h2-6H,1H3
• InChIKey: CGNPTJSKBUMAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino 3-(trifluoromethyl)benzoate
• IUPAC Traditional name: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino 3-(trifluoromethyl)benzoate
• Synonyms: 4,6-dichloro-2-(methylthio)-5-[({[3-(trifluoromethyl)benzoyl]oxy}imino)methyl]pyrimidine

Database IDs

• MDL Number: MFCD09998154
• PubChem SID: 162083377
• PubChem CID: 9582370

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.80208
• LogD (pH = 7.4): 5.80208
• Log P: 5.80208
• Molar Refractivity: 93.3608 cm^3
• Polarizability: 33.50085 Å^3
• Polar Surface Area: 64.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false