5-bromo-2-methoxypyrimidin-4-amine

• ChemBase ID: 66894
• Molecular Formular: C5H6BrN3O
• Molecular Mass: 204.02464
• Monoisotopic Mass: 202.96942383
• SMILES: Nc1nc(ncc1Br)OC
• Canonical SMILES: COc1ncc(c(n1)N)Br
• InChI: InChI=1S/C5H6BrN3O/c1-10-5-8-2-3(6)4(7)9-5/h2H,1H3,(H2,7,8,9)
• InChIKey: OFKKQTPLZJNGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxypyrimidin-4-amine
• IUPAC Traditional name: 5-bromo-2-methoxypyrimidin-4-amine
• Synonyms: 5-Bromo-2-methoxypyrimidin-4-ylamine

Database IDs

• CAS Number: 148214-56-6
• MDL Number: MFCD09953511
• PubChem SID: 162032630
• PubChem CID: 45789781

CALCULATED PROPERTIES

• Acid pKa: 18.884104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0925096
• LogD (pH = 7.4): 1.104973
• Log P: 1.1051344
• Molar Refractivity: 41.7682 cm^3
• Polarizability: 15.267152 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%