5-bromo-4-(4-ethylphenyl)pyrimidine

• ChemBase ID: 75599
• Molecular Formular: C12H11BrN2
• Molecular Mass: 263.13314
• Monoisotopic Mass: 262.01056036
• SMILES: n1cncc(c1c1ccc(cc1)CC)Br
• Canonical SMILES: CCc1ccc(cc1)c1ncncc1Br
• InChI: InChI=1S/C12H11BrN2/c1-2-9-3-5-10(6-4-9)12-11(13)7-14-8-15-12/h3-8H,2H2,1H3
• InChIKey: TYXNSADRHQQYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-(4-ethylphenyl)pyrimidine
• IUPAC Traditional name: 5-bromo-4-(4-ethylphenyl)pyrimidine
• Synonyms: 5-Bromo-4-(4-ethylphenyl)pyrimidine

Database IDs

• MDL Number: MFCD09800937
• PubChem SID: 162040517
• PubChem CID: 26369998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8095093
• LogD (pH = 7.4): 3.8095531
• Log P: 3.8095539
• Molar Refractivity: 64.7515 cm^3
• Polarizability: 25.769411 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant