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

• ChemBase ID: 86802
• Molecular Formular: C14H11Cl2N3O2S
• Molecular Mass: 356.22704
• Monoisotopic Mass: 354.99490297
• SMILES: n1c(nc(c(c1Cl)/C=N/OC(=O)c1ccc(cc1)C)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H11Cl2N3O2S/c1-8-3-5-9(6-4-8)13(20)21-17-7-10-11(15)18-14(22-2)19-12(10)16/h3-7H,1-2H3
• InChIKey: CKCOAOJFXPWOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00833253
• PubChem SID: 162073918
• PubChem CID: 9583177

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.437653
• LogD (pH = 7.4): 5.437653
• Log P: 5.437653
• Molar Refractivity: 92.4283 cm^3
• Polarizability: 33.935337 Å^3
• Polar Surface Area: 64.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false