4-bromo-N,N-diethylpyrimidin-2-amine

• ChemBase ID: 804183
• Molecular Formular: C8H12BrN3
• Molecular Mass: 230.10498
• Monoisotopic Mass: 229.0214594
• SMILES: c1c(nc(nc1)N(CC)CC)Br
• Canonical SMILES: CCN(c1nccc(n1)Br)CC
• InChI: InChI=1S/C8H12BrN3/c1-3-12(4-2)8-10-6-5-7(9)11-8/h5-6H,3-4H2,1-2H3
• InChIKey: MVADBHRRQIDDDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,N-diethylpyrimidin-2-amine
• IUPAC Traditional name: 4-bromo-N,N-diethylpyrimidin-2-amine
• Synonyms: 4-BROMO-2-(N,N-DIETHYLAMINO)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5239475
• LogD (pH = 7.4): 2.5244496
• Log P: 2.5244558
• Molar Refractivity: 55.0591 cm^3
• Polarizability: 19.93291 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%