5-bromo-4-cyclopentylpyrimidine

• ChemBase ID: 75598
• Molecular Formular: C9H11BrN2
• Molecular Mass: 227.10104
• Monoisotopic Mass: 226.01056036
• SMILES: n1cncc(c1C1CCCC1)Br
• Canonical SMILES: Brc1cncnc1C1CCCC1
• InChI: InChI=1S/C9H11BrN2/c10-8-5-11-6-12-9(8)7-3-1-2-4-7/h5-7H,1-4H2
• InChIKey: FKYAHCYSOLMPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09800933
• PubChem SID: 162040516
• PubChem CID: 26369997

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6187568
• LogD (pH = 7.4): 2.6187913
• Log P: 2.6187918
• Molar Refractivity: 51.5378 cm^3
• Polarizability: 19.759947 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant