4-chloro-6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-phenylpyrimidine

• ChemBase ID: 41379
• Molecular Formular: C18H14Cl2N2S
• Molecular Mass: 361.28816
• Monoisotopic Mass: 360.02547482
• SMILES: n1c(nc(cc1Cl)CSCc1ccc(Cl)cc1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)CSCc1cc(Cl)nc(n1)c1ccccc1
• InChI: InChI=1S/C18H14Cl2N2S/c19-15-8-6-13(7-9-15)11-23-12-16-10-17(20)22-18(21-16)14-4-2-1-3-5-14/h1-10H,11-12H2
• InChIKey: SVLGWAUBMFMJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-phenylpyrimidine
• IUPAC Traditional name: 4-chloro-6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-phenylpyrimidine
• Synonyms: 4-chlorobenzyl (6-chloro-2-phenyl-4-pyrimidinyl)methyl sulfide; 4-Chlorobenzyl (6-chloro-2-phenyl-4-pyrimidinyl)-methyl sulfide

Database IDs

• MDL Number: MFCD00974415
• PubChem SID: 162046142
• PubChem CID: 2763929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1833925
• LogD (pH = 7.4): 6.1834025
• Log P: 6.1834025
• Molar Refractivity: 110.5378 cm^3
• Polarizability: 38.945904 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 116 - 117 °C; 116-117°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%