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

• ChemBase ID: 41065
• Molecular Formular: C13H12Cl2N2OS
• Molecular Mass: 315.21818
• Monoisotopic Mass: 314.00473937
• SMILES: n1c(nc(cc1Cl)COC)SCc1ccc(Cl)cc1
• Canonical SMILES: COCc1nc(SCc2ccc(cc2)Cl)nc(c1)Cl
• InChI: InChI=1S/C13H12Cl2N2OS/c1-18-7-11-6-12(15)17-13(16-11)19-8-9-2-4-10(14)5-3-9/h2-6H,7-8H2,1H3
• InChIKey: IXYPSNVGRZGGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-{[(4-chlorophenyl)methyl]sulfanyl}-6-(methoxymethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-{[(4-chlorophenyl)methyl]sulfanyl}-6-(methoxymethyl)pyrimidine
• Synonyms: 4-Chloro-2-[(4-chlorobenzyl)sulfanyl]-6-(methoxymethyl)pyrimidine

Database IDs

• MDL Number: MFCD08056621
• PubChem SID: 162045828
• PubChem CID: 18525992

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.362946
• LogD (pH = 7.4): 4.362949
• Log P: 4.362949
• Molar Refractivity: 81.8048 cm^3
• Polarizability: 31.252796 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%