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

CAS: 794466-17-4 Cat. No.: C941293 분자식: C₂₅H₂₀N₆O₄ 분자량: 468.500

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

사양 및 순도

≥98%

보관 조건

Room temperature

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: 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)
• 분자량: 468.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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