4,6-dichloro-2-(methylsulfanyl)-5-[(2-phenylhydrazin-1-ylidene)methyl]pyrimidine

• ChemBase ID: 86799
• Molecular Formular: C12H10Cl2N4S
• Molecular Mass: 313.2056
• Monoisotopic Mass: 312.0003227
• SMILES: n1c(nc(c(c1Cl)/C=N/Nc1ccccc1)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/Nc1ccccc1
• InChI: InChI=1S/C12H10Cl2N4S/c1-19-12-16-10(13)9(11(14)17-12)7-15-18-8-5-3-2-4-6-8/h2-7,18H,1H3
• InChIKey: VZSIINLUGQOPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(methylsulfanyl)-5-[(2-phenylhydrazin-1-ylidene)methyl]pyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-(methylsulfanyl)-5-[(2-phenylhydrazin-1-ylidene)methyl]pyrimidine
• Synonyms: 4,6-dichloro-2-(methylthio)pyrimidine-5-carboxaldehyde 5-phenylhydrazone

Database IDs

• MDL Number: MFCD00833239
• PubChem SID: 162073915
• PubChem CID: 9583174

CALCULATED PROPERTIES

• Acid pKa: 15.983493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8322506
• LogD (pH = 7.4): 4.8325257
• Log P: 4.832549
• Molar Refractivity: 85.4811 cm^3
• Polarizability: 30.677322 Å^3
• Polar Surface Area: 50.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true