4-chloro-6-(chloromethyl)-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 249941
• Molecular Formular: C6H6Cl2N2S
• Molecular Mass: 209.09624
• Monoisotopic Mass: 207.96287456
• SMILES: n1c(nc(cc1Cl)CCl)SC
• Canonical SMILES: CSc1nc(CCl)cc(n1)Cl
• InChI: InChI=1S/C6H6Cl2N2S/c1-11-6-9-4(3-7)2-5(8)10-6/h2H,3H2,1H3
• InChIKey: FGHUCGUSRVUUSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(chloromethyl)-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(chloromethyl)-2-(methylsulfanyl)pyrimidine
• Synonyms: 4-chloro-6-(chloromethyl)-2-(methylthio)pyrimidine

Database IDs

• MDL Number: MFCD07329989
• PubChem SID: 164305851
• PubChem CID: 4962798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8496659
• LogD (pH = 7.4): 2.8496742
• Log P: 2.8496745
• Molar Refractivity: 50.638 cm^3
• Polarizability: 19.136942 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 2.204

Product Information

• Purity: 95%