5-bromo-N,N-diethylpyrimidin-2-amine

• ChemBase ID: 812596
• Molecular Formular: C8H12BrN3
• Molecular Mass: 230.10498
• Monoisotopic Mass: 229.0214594
• SMILES: c1(cnc(nc1)N(CC)CC)Br
• Canonical SMILES: CCN(c1ncc(cn1)Br)CC
• InChI: InChI=1S/C8H12BrN3/c1-3-12(4-2)8-10-5-7(9)6-11-8/h5-6H,3-4H2,1-2H3
• InChIKey: AKTJBOBIMUJVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N,N-diethylpyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N,N-diethylpyrimidin-2-amine
• Synonyms: 5-BROMO-N,N-DIETHYLPYRIMIDIN-2-AMINE

Database IDs

• CAS Number: 433684-23-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.31873
• LogD (pH = 7.4): 2.3189313
• Log P: 2.318934
• Molar Refractivity: 54.2169 cm^3
• Polarizability: 19.888083 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%