5-bromo-4-(butan-2-yl)pyrimidine

• ChemBase ID: 75594
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: n1cncc(c1C(CC)C)Br
• Canonical SMILES: CCC(c1ncncc1Br)C
• InChI: InChI=1S/C8H11BrN2/c1-3-6(2)8-7(9)4-10-5-11-8/h4-6H,3H2,1-2H3
• InChIKey: QXYSMMNJSYBORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-(butan-2-yl)pyrimidine
• IUPAC Traditional name: 5-bromo-4-(sec-butyl)pyrimidine
• Synonyms: 5-Bromo-4-(sec-butyl)pyrimidine

Database IDs

• MDL Number: MFCD09800932
• PubChem SID: 162040512
• PubChem CID: 44118594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.637911
• LogD (pH = 7.4): 2.6379485
• Log P: 2.637949
• Molar Refractivity: 48.739 cm^3
• Polarizability: 18.645182 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant