5-bromo-2-methylpyrimidin-4-amine

• ChemBase ID: 235340
• Molecular Formular: C5H6BrN3
• Molecular Mass: 188.02524
• Monoisotopic Mass: 186.97450921
• SMILES: n1c(c(cnc1C)Br)N
• Canonical SMILES: Cc1ncc(c(n1)N)Br
• InChI: InChI=1S/C5H6BrN3/c1-3-8-2-4(6)5(7)9-3/h2H,1H3,(H2,7,8,9)
• InChIKey: DJEJUOJXDWVFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 5-bromo-2-methylpyrimidin-4-amine
• Synonyms: 5-bromo-2-methylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD00223699
• PubChem SID: 164291250
• PubChem CID: 44725693

CALCULATED PROPERTIES

• Acid pKa: 19.717037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77171344
• LogD (pH = 7.4): 1.1637869
• Log P: 1.1721306
• Molar Refractivity: 39.9834 cm^3
• Polarizability: 14.415172 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.134

Product Information

• Purity: 95%