5-bromo-4-chloro-6-ethylpyrimidin-2-amine

• ChemBase ID: 237013
• Molecular Formular: C6H7BrClN3
• Molecular Mass: 236.49688
• Monoisotopic Mass: 234.95118692
• SMILES: n1c(c(c(nc1N)CC)Br)Cl
• Canonical SMILES: CCc1nc(N)nc(c1Br)Cl
• InChI: InChI=1S/C6H7BrClN3/c1-2-3-4(7)5(8)11-6(9)10-3/h2H2,1H3,(H2,9,10,11)
• InChIKey: SVTZSKWCDVDEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-6-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-4-chloro-6-ethylpyrimidin-2-amine
• Synonyms: 5-bromo-4-chloro-6-ethylpyrimidin-2-amine

Database IDs

• MDL Number: MFCD15528889
• PubChem SID: 164292923
• PubChem CID: 71755837

CALCULATED PROPERTIES

• Acid pKa: 16.216875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3217585
• LogD (pH = 7.4): 2.3244417
• Log P: 2.324476
• Molar Refractivity: 50.076 cm^3
• Polarizability: 18.274 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.202

Product Information

• Purity: 95%