2-tert-butyl-4,6-dichloro-5-ethylpyrimidine

• ChemBase ID: 283085
• Molecular Formular: C10H14Cl2N2
• Molecular Mass: 233.13756
• Monoisotopic Mass: 232.05340382
• SMILES: n1c(nc(c(c1Cl)CC)Cl)C(C)(C)C
• Canonical SMILES: CCc1c(Cl)nc(nc1Cl)C(C)(C)C
• InChI: InChI=1S/C10H14Cl2N2/c1-5-6-7(11)13-9(10(2,3)4)14-8(6)12/h5H2,1-4H3
• InChIKey: KFLXEXXSYYRNGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4,6-dichloro-5-ethylpyrimidine
• IUPAC Traditional name: 2-tert-butyl-4,6-dichloro-5-ethylpyrimidine
• Synonyms: 2-tert-butyl-4,6-dichloro-5-ethylpyrimidine

Database IDs

• MDL Number: MFCD18844098
• PubChem SID: 180668616
• PubChem CID: 54595609

CALCULATED PROPERTIES

• Log P: 4.9654903
• Molar Refractivity: 62.4235 cm^3
• Polarizability: 23.335552 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.96549
• LogD (pH = 7.4): 4.9654903

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.02

Product Information

• Purity: 95%