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

• ChemBase ID: 117661
• Molecular Formular: C10H7BrClN3
• Molecular Mass: 284.53968
• Monoisotopic Mass: 282.95118692
• SMILES: n1c(c(c(nc1N)c1ccccc1)Br)Cl
• Canonical SMILES: Nc1nc(Cl)c(c(n1)c1ccccc1)Br
• InChI: InChI=1S/C10H7BrClN3/c11-7-8(6-4-2-1-3-5-6)14-10(13)15-9(7)12/h1-5H,(H2,13,14,15)
• InChIKey: WPECLXUICXOZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653252
• PubChem SID: 162102669
• PubChem CID: 14370057

CALCULATED PROPERTIES

• Log P: 3.5256457
• Molar Refractivity: 65.6218 cm^3
• Polarizability: 25.353312 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.995155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.525291
• LogD (pH = 7.4): 3.5256412

PROPERTIES

Physical Property

• Partition Coefficient: 2.937

Product Information

• Purity: 95+%