5-bromo-4-(3-methylbutyl)pyrimidine

• ChemBase ID: 75604
• Molecular Formular: C9H13BrN2
• Molecular Mass: 229.11692
• Monoisotopic Mass: 228.02621043
• SMILES: n1cncc(c1CCC(C)C)Br
• Canonical SMILES: CC(CCc1ncncc1Br)C
• InChI: InChI=1S/C9H13BrN2/c1-7(2)3-4-9-8(10)5-11-6-12-9/h5-7H,3-4H2,1-2H3
• InChIKey: KCNXLDSTEUTQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-(3-methylbutyl)pyrimidine
• IUPAC Traditional name: 5-bromo-4-(3-methylbutyl)pyrimidine
• Synonyms: 5-Bromo-4-isopentylpyrimidine; 5-Bromo-4-(3-methylbutyl)pyrimidine

Database IDs

• MDL Number: MFCD09800938
• PubChem SID: 162040522
• PubChem CID: 26370004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8265023
• LogD (pH = 7.4): 2.82655
• Log P: 2.8265505
• Molar Refractivity: 53.3141 cm^3
• Polarizability: 20.461197 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant