N-{4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl}acetamide , CAS No.330189-47-4

CAS: 330189-47-4 Cat. No.: N938089 Molecular Weight: 388.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)NC2=NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4
• IUPAC Name: N-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]acetamide
• InChIKey: JLEXIPIDPWKAFI-UHFFFAOYSA-N
• INCHI: 1S/C22H17ClN4O/c1-14(28)24-17-8-10-18(11-9-17)25-22-26-20-12-7-16(23)13-19(20)21(27-22)15-5-3-2-4-6-15/h2-13H,1H3,(H,24,28)(H,25,26,27)
• Molecular Weight: 388.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Quinazolinamines Acetanilides N-acetylarylamines Aniline and substituted anilines Aminopyrimidines and derivatives Aryl chlorides Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Secondary amines Carbonyl compounds Organochlorides Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - 5-phenylpyrimidine - Quinazolinamine - Diazanaphthalene - Acetanilide - Quinazoline - N-acetylarylamine - Anilide - Aniline or substituted anilines - N-arylamide - Aminopyrimidine - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Acetamide - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Secondary amine - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Amine - Organic oxide - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 388.800 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 388.109 Da
• Monoisotopic Mass: 388.109 Da
• Topological Polar Surface Area: 66.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 519.000
• 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