4-(4-bromophenyl)pyrimidin-2-amine

• ChemBase ID: 77069
• Molecular Formular: C10H8BrN3
• Molecular Mass: 250.09462
• Monoisotopic Mass: 248.99015927
• SMILES: n1ccc(nc1N)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1ccnc(n1)N
• InChI: InChI=1S/C10H8BrN3/c11-8-3-1-7(2-4-8)9-5-6-13-10(12)14-9/h1-6H,(H2,12,13,14)
• InChIKey: ULMOYCJVOJTPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(4-bromophenyl)pyrimidin-2-amine
• Synonyms: 4-(4-Bromophenyl)pyrimidin-2-amine; 2-Amino-4-(4-bromophenyl)pyrimidine

Database IDs

• PubChem SID: 162103873
• PubChem CID: 4590150

CALCULATED PROPERTIES

• Acid pKa: 16.539665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.683989
• LogD (pH = 7.4): 2.7011995
• Log P: 2.701424
• Molar Refractivity: 59.7557 cm^3
• Polarizability: 23.322376 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant