N-{4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl}acetamide , CAS No.372185-37-0

CAS: 372185-37-0 Cat. No.: N988454 Molecular Weight: 288.260

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N
• IUPAC Name: N-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
• InChIKey: PROXTNAOTPKFFY-UHFFFAOYSA-N
• INCHI: 1S/C12H12N6O3/c1-7(19)16-8-2-4-9(5-3-8)17-12-10(18(20)21)11(13)14-6-15-12/h2-6H,1H3,(H,16,19)(H3,13,14,15,17)
• Molecular Weight: 288.260

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Aniline and substituted anilines Nitroaromatic compounds Aminopyrimidines and derivatives Imidolactams Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Carbonyl compounds Primary amines Organic salts Hydrocarbon derivatives Organic zwitterions Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - Nitroaromatic compound - N-arylamide - Aniline or substituted anilines - Aminopyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Acetamide - Amino acid or derivatives - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic 1,3-dipolar compound - Secondary amine - Carboxylic acid derivative - Organic oxoazanium - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Primary amine - Organic nitrogen compound - Organic oxide - Amine - Carbonyl group - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl 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: 288.260 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 288.097 Da
• Monoisotopic Mass: 288.097 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 380.000
• 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