4,6-dichloro-5-[(4-methoxyphenyl)methyl]-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 253770
• Molecular Formular: C13H12Cl2N2OS
• Molecular Mass: 315.21818
• Monoisotopic Mass: 314.00473937
• SMILES: n1c(c(c(nc1SC)Cl)Cc1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)Cc1c(Cl)nc(nc1Cl)SC
• InChI: InChI=1S/C13H12Cl2N2OS/c1-18-9-5-3-8(4-6-9)7-10-11(14)16-13(19-2)17-12(10)15/h3-6H,7H2,1-2H3
• InChIKey: UFOHBESIQPABDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-[(4-methoxyphenyl)methyl]-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-5-[(4-methoxyphenyl)methyl]-2-(methylsulfanyl)pyrimidine
• Synonyms: 4,6-dichloro-5-[(4-methoxyphenyl)methyl]-2-(methylsulfanyl)pyrimidine

Database IDs

• MDL Number: MFCD00430649
• PubChem SID: 164309680
• PubChem CID: 749562

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.939305
• LogD (pH = 7.4): 4.9393053
• Log P: 4.9393053
• Molar Refractivity: 83.3598 cm^3
• Polarizability: 31.241291 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.354

Product Information

• Purity: 95%