4-chloro-6-methyl-2-(thiophen-3-yl)pyrimidine

• ChemBase ID: 277680
• Molecular Formular: C9H7ClN2S
• Molecular Mass: 210.68328
• Monoisotopic Mass: 210.00184691
• SMILES: c1(nc(cc(n1)C)Cl)c1cscc1
• Canonical SMILES: Cc1cc(Cl)nc(n1)c1ccsc1
• InChI: InChI=1S/C9H7ClN2S/c1-6-4-8(10)12-9(11-6)7-2-3-13-5-7/h2-5H,1H3
• InChIKey: XGVCIWGLKOUHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-(thiophen-3-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-2-(thiophen-3-yl)pyrimidine
• Synonyms: 4-chloro-6-methyl-2-(thiophen-3-yl)pyrimidine

Database IDs

• MDL Number: MFCD12033001
• PubChem SID: 164333590
• PubChem CID: 43557824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1937113
• LogD (pH = 7.4): 3.1938767
• Log P: 3.193879
• Molar Refractivity: 65.6968 cm^3
• Polarizability: 21.187784 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.722

Product Information

• Purity: 95%