4-bromo-6-methylpyrimidin-2-amine

• ChemBase ID: 67180
• Molecular Formular: C5H6BrN3
• Molecular Mass: 188.02524
• Monoisotopic Mass: 186.97450921
• SMILES: c1(nc(cc(n1)C)Br)N
• Canonical SMILES: Cc1cc(Br)nc(n1)N
• InChI: InChI=1S/C5H6BrN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)
• InChIKey: QOGNMKRPXKNSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-bromo-6-methylpyrimidin-2-amine
• Synonyms: 2-Amino-4-bromo-6-methylpyrimidine

Database IDs

• CAS Number: 5734-71-4
• MDL Number: MFCD11109799
• PubChem SID: 162032916
• PubChem CID: 55265511

CALCULATED PROPERTIES

• Acid pKa: 16.367943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9988592
• LogD (pH = 7.4): 1.0051594
• Log P: 1.0052403
• Molar Refractivity: 40.4252 cm^3
• Polarizability: 14.456183 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%