4,6-di-tert-butyl-2-(chloromethyl)pyrimidine

• ChemBase ID: 803889
• Molecular Formular: C13H21ClN2
• Molecular Mass: 240.77224
• Monoisotopic Mass: 240.13932636
• SMILES: c1c(nc(nc1C(C)(C)C)CCl)C(C)(C)C
• Canonical SMILES: ClCc1nc(cc(n1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C13H21ClN2/c1-12(2,3)9-7-10(13(4,5)6)16-11(8-14)15-9/h7H,8H2,1-6H3
• InChIKey: HQIVDXWUPBZKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-di-tert-butyl-2-(chloromethyl)pyrimidine
• IUPAC Traditional name: 4,6-di-tert-butyl-2-(chloromethyl)pyrimidine
• Synonyms: 4,6-DI-TERT-BUTYL-2-(CHLOROMETHYL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.084402
• LogD (pH = 7.4): 5.08445
• Log P: 5.0844502
• Molar Refractivity: 68.6877 cm^3
• Polarizability: 26.766516 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%