(4-((6-Bromo-4-phenylquinazolin-2-yl)amino)phenyl)(piperidin-1-yl)methanone , CAS No.332118-12-4

CAS: 332118-12-4 Cat. No.: B1247165 Molecular Weight: 487.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC3=NC4=C(C=C(C=C4)Br)C(=N3)C5=CC=CC=C5
• IUPAC Name: [4-[(6-bromo-4-phenylquinazolin-2-yl)amino]phenyl]-piperidin-1-ylmethanone
• InChIKey: MVFMOCPJJLMYDP-UHFFFAOYSA-N
• INCHI: 1S/C26H23BrN4O/c27-20-11-14-23-22(17-20)24(18-7-3-1-4-8-18)30-26(29-23)28-21-12-9-19(10-13-21)25(32)31-15-5-2-6-16-31/h1,3-4,7-14,17H,2,5-6,15-16H2,(H,28,29,30)
• Molecular Weight: 487.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Phenylpyrimidines Quinazolinamines Benzamides Aniline and substituted anilines Aminopyrimidines and derivatives Aryl bromides Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - 4-phenylpyrimidine - Quinazolinamine - Quinazoline - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Aniline or substituted anilines - Aminopyrimidine - Pyrimidine - Piperidine - Aryl bromide - Aryl halide - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Amine - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 487.400 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 486.106 Da
• Monoisotopic Mass: 486.106 Da
• Topological Polar Surface Area: 58.100 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 613.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1