2-tert-butyl-4-chloro-5,6-dimethylpyrimidine

• ChemBase ID: 270548
• Molecular Formular: C10H15ClN2
• Molecular Mass: 198.6925
• Monoisotopic Mass: 198.09237617
• SMILES: n1c(nc(c(c1Cl)C)C)C(C)(C)C
• Canonical SMILES: Cc1nc(nc(c1C)Cl)C(C)(C)C
• InChI: InChI=1S/C10H15ClN2/c1-6-7(2)12-9(10(3,4)5)13-8(6)11/h1-5H3
• InChIKey: PNMJMLUNNXAYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-chloro-5,6-dimethylpyrimidine
• IUPAC Traditional name: 2-tert-butyl-4-chloro-5,6-dimethylpyrimidine
• Synonyms: 2-tert-butyl-4-chloro-5,6-dimethylpyrimidine

Database IDs

• MDL Number: MFCD12775389
• PubChem SID: 164326458
• PubChem CID: 50987618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8880036
• LogD (pH = 7.4): 3.888386
• Log P: 3.888391
• Molar Refractivity: 56.5479 cm^3
• Polarizability: 21.28872 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 3.213

Product Information

• Purity: 95%