2-tert-butyl-4-chloro-6-methylpyrimidine

• ChemBase ID: 273164
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: c1(nc(cc(n1)C)Cl)C(C)(C)C
• Canonical SMILES: Cc1cc(Cl)nc(n1)C(C)(C)C
• InChI: InChI=1S/C9H13ClN2/c1-6-5-7(10)12-8(11-6)9(2,3)4/h5H,1-4H3
• InChIKey: IJMQRFDXLVDRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-chloro-6-methylpyrimidine
• IUPAC Traditional name: 2-tert-butyl-4-chloro-6-methylpyrimidine
• Synonyms: 2-tert-butyl-4-chloro-6-methylpyrimidine

Database IDs

• MDL Number: MFCD11045671
• PubChem SID: 164329074
• PubChem CID: 43557487

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3879573
• LogD (pH = 7.4): 3.3885763
• Log P: 3.3885841
• Molar Refractivity: 51.5067 cm^3
• Polarizability: 19.526772 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.764

Product Information

• Purity: 95%