5-bromo-4-ethylpyrimidine

• ChemBase ID: 75600
• Molecular Formular: C6H7BrN2
• Molecular Mass: 187.03718
• Monoisotopic Mass: 185.97926023
• SMILES: n1cncc(c1CC)Br
• Canonical SMILES: CCc1ncncc1Br
• InChI: InChI=1S/C6H7BrN2/c1-2-6-5(7)3-8-4-9-6/h3-4H,2H2,1H3
• InChIKey: MYEMCVSVGGPJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-ethylpyrimidine
• IUPAC Traditional name: 5-bromo-4-ethylpyrimidine
• Synonyms: 5-Bromo-4-ethylpyrimidine

Database IDs

• MDL Number: MFCD09800935
• PubChem SID: 162040518
• PubChem CID: 26369999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6503416
• LogD (pH = 7.4): 1.6503935
• Log P: 1.6503941
• Molar Refractivity: 39.5635 cm^3
• Polarizability: 15.030975 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant