6-(4-bromophenyl)pyrimidin-4-amine

• ChemBase ID: 236087
• Molecular Formular: C10H8BrN3
• Molecular Mass: 250.09462
• Monoisotopic Mass: 248.99015927
• SMILES: c1c(ncnc1N)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1ncnc(c1)N
• InChI: InChI=1S/C10H8BrN3/c11-8-3-1-7(2-4-8)9-5-10(12)14-6-13-9/h1-6H,(H2,12,13,14)
• InChIKey: ZOGRTDGYJBJLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-bromophenyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-(4-bromophenyl)pyrimidin-4-amine
• Synonyms: 6-(4-bromophenyl)pyrimidin-4-amine

Database IDs

• MDL Number: MFCD16103563
• PubChem SID: 164291997
• PubChem CID: 61784831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5035195
• LogD (pH = 7.4): 2.6154587
• Log P: 2.6170952
• Molar Refractivity: 60.1232 cm^3
• Polarizability: 23.318724 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 2.646

Product Information

• Purity: 95%