(3-((6-Chloro-4-phenylquinazolin-2-yl)amino)phenyl)(morpholino)methanone , CAS No.332118-13-5

CAS: 332118-13-5 Cat. No.: C1250819 Molecular Weight: 444.9

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)C2=CC(=CC=C2)NC3=NC4=C(C=C(C=C4)Cl)C(=N3)C5=CC=CC=C5
• IUPAC Name: [3-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
• InChIKey: MCOLIKSTOIANPJ-UHFFFAOYSA-N
• INCHI: 1S/C25H21ClN4O2/c26-19-9-10-22-21(16-19)23(17-5-2-1-3-6-17)29-25(28-22)27-20-8-4-7-18(15-20)24(31)30-11-13-32-14-12-30/h1-10,15-16H,11-14H2,(H,27,28,29)
• Molecular Weight: 444.9

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 Aminobenzoic acids and derivatives Benzamides Morpholine carboxylic acids and derivatives Aniline and substituted anilines Benzoyl derivatives Aminopyrimidines and derivatives Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Dialkyl ethers Azacyclic compounds Oxacyclic compounds Secondary amines Organic oxides Organochlorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - 5-phenylpyrimidine - Quinazolinamine - Diazanaphthalene - Aminobenzoic acid or derivatives - Quinazoline - Benzamide - Benzoic acid or derivatives - Morpholine-4-carboxylic acid or derivatives - Benzoyl - Aniline or substituted anilines - Aminopyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary amine - Azacycle - Oxacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Amine - Organonitrogen 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: 444.900 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 444.135 Da
• Monoisotopic Mass: 444.135 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 625.000
• 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