4-bromo-6-(propan-2-yl)pyrimidine

• ChemBase ID: 275375
• Molecular Formular: C7H9BrN2
• Molecular Mass: 201.06376
• Monoisotopic Mass: 199.9949103
• SMILES: c1c(ncnc1Br)C(C)C
• Canonical SMILES: CC(c1ncnc(c1)Br)C
• InChI: InChI=1S/C7H9BrN2/c1-5(2)6-3-7(8)10-4-9-6/h3-5H,1-2H3
• InChIKey: KBZOFQYJNZBLEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-bromo-6-isopropylpyrimidine
• Synonyms: 4-bromo-6-(propan-2-yl)pyrimidine

Database IDs

• MDL Number: MFCD11223261
• PubChem SID: 164331285
• PubChem CID: 45788053

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3988745
• LogD (pH = 7.4): 2.398902
• Log P: 2.3989024
• Molar Refractivity: 44.9802 cm^3
• Polarizability: 16.878147 Å^3
• Polar Surface Area: 25.78 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.016

Product Information

• Purity: 95%