5-bromo-4-(6-methylheptyl)pyrimidine

• ChemBase ID: 75603
• Molecular Formular: C12H19BrN2
• Molecular Mass: 271.19666
• Monoisotopic Mass: 270.07316062
• SMILES: n1cncc(c1CCCCCC(C)C)Br
• Canonical SMILES: CC(CCCCCc1ncncc1Br)C
• InChI: InChI=1S/C12H19BrN2/c1-10(2)6-4-3-5-7-12-11(13)8-14-9-15-12/h8-10H,3-7H2,1-2H3
• InChIKey: JUDRIUUSDXZSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-(6-methylheptyl)pyrimidine
• IUPAC Traditional name: 5-bromo-4-(6-methylheptyl)pyrimidine
• Synonyms: 5-Bromo-4-isooctylpyrimidine; 5-Bromo-4-(6-methylheptyl)pyrimidine

Database IDs

• MDL Number: MFCD09800941
• PubChem SID: 162040521
• PubChem CID: 26370003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1602077
• LogD (pH = 7.4): 4.160256
• Log P: 4.1602564
• Molar Refractivity: 67.1171 cm^3
• Polarizability: 25.929514 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant