5-bromo-4-(propan-2-yl)pyrimidine

• ChemBase ID: 75605
• Molecular Formular: C7H9BrN2
• Molecular Mass: 201.06376
• Monoisotopic Mass: 199.9949103
• SMILES: n1cncc(c1C(C)C)Br
• Canonical SMILES: CC(c1ncncc1Br)C
• InChI: InChI=1S/C7H9BrN2/c1-5(2)7-6(8)3-9-4-10-7/h3-5H,1-2H3
• InChIKey: LQPQMMZNSQOAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 5-bromo-4-isopropylpyrimidine
• Synonyms: 5-Bromo-4-(prop-2-yl)pyrimidine; 5-Bromo-4-isopropylpyrimidine

Database IDs

• CAS Number: 951884-28-9
• MDL Number: MFCD09800930
• PubChem SID: 162040523
• PubChem CID: 26370006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1933396
• LogD (pH = 7.4): 2.1933799
• Log P: 2.1933804
• Molar Refractivity: 44.138 cm^3
• Polarizability: 16.834728 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive