2-amino-4-(4-bromophenyl)pyrimidine-5-carbonitrile

• ChemBase ID: 41970
• Molecular Formular: C11H7BrN4
• Molecular Mass: 275.10408
• Monoisotopic Mass: 273.98540824
• SMILES: c1cc(ccc1Br)c1c(cnc(n1)N)C#N
• Canonical SMILES: N#Cc1cnc(nc1c1ccc(cc1)Br)N
• InChI: InChI=1S/C11H7BrN4/c12-9-3-1-7(2-4-9)10-8(5-13)6-15-11(14)16-10/h1-4,6H,(H2,14,15,16)
• InChIKey: OLTSPZZTUUQFNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(4-bromophenyl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-amino-4-(4-bromophenyl)pyrimidine-5-carbonitrile
• Synonyms: 2-Amino-4-(4-bromophenyl)-5-pyrimidinecarbonitrile; 2-Amino-4-(4-bromophenyl)pyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD06659571
• PubChem SID: 162046733
• PubChem CID: 2764205

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 16.120415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.557514
• LogD (pH = 7.4): 2.55752
• Log P: 2.55752
• Molar Refractivity: 65.4773 cm^3
• Polarizability: 25.187347 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 258 - 260 °C; 258-260°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%