CID 9548005 - ≥98% , CAS No.794466-17-4

CAS: 794466-17-4 Cat. No.: C941293 Molecular Weight: 468.500

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)NC2=NC=C(C(=N2)NC3=CC=CC=C3C(=O)C4=CC=CC=C4)[N+](=O)[O-]
• IUPAC Name: N-[4-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
• InChIKey: LOMJSEHTDFISSP-UHFFFAOYSA-N
• INCHI: 1S/C25H20N6O4/c1-16(32)27-18-11-13-19(14-12-18)28-25-26-15-22(31(34)35)24(30-25)29-21-10-6-5-9-20(21)23(33)17-7-3-2-4-8-17/h2-15H,1H3,(H,27,32)(H2,26,28,29,30)
• Molecular Weight: 468.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Acetanilides N-acetylarylamines Aniline and substituted anilines Nitroaromatic compounds Benzoyl derivatives Aminopyrimidines and derivatives Imidolactams Vinylogous amides Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic zwitterions Organic salts Organic oxides Amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Acetanilide - N-acetylarylamine - Anilide - Benzoyl - Aryl ketone - Aniline or substituted anilines - N-arylamide - Nitroaromatic compound - Aminopyrimidine - Imidolactam - Pyrimidine - Heteroaromatic compound - Acetamide - Vinylogous amide - Carboxamide group - Ketone - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organic salt - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 468.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 468.155 Da
• Monoisotopic Mass: 468.155 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 732.000
• 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