N-(3,4-dichlorophenyl)-2-{[4-hydroxy-6-(methoxymethyl)pyrimidin-2-yl]sulfanyl}acetamide , CAS No.351164-03-9

CAS: 351164-03-9 Cat. No.: N968115 Peso molecular: 374.200

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COCC1=CC(=O)NC(=N1)SCC(=O)NC2=CC(=C(C=C2)Cl)Cl
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• InChIKey: IELDUPDPRSQBRG-UHFFFAOYSA-N
• INCHI: 1S/C14H13Cl2N3O3S/c1-22-6-9-5-12(20)19-14(18-9)23-7-13(21)17-8-2-3-10(15)11(16)4-8/h2-5H,6-7H2,1H3,(H,17,21)(H,18,19,20)
• Peso molecular: 374.200

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Dichlorobenzenes N-arylamides Alkylarylthioethers Pyrimidones Aryl chlorides Hydropyrimidines Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Dialkyl ethers Organopnictogen compounds Carbonyl compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - Aryl thioether - 1,2-dichlorobenzene - N-arylamide - Chlorobenzene - Halobenzene - Pyrimidone - Alkylarylthioether - Aryl chloride - Aryl halide - Hydropyrimidine - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Sulfenyl compound - Thioether - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Hydrocarbon derivative - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Organochloride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

Propiedades químicas y físicas

• Peso molecular: 374.200 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 373.005 Da
• Monoisotopic Mass: 373.005 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 527.000
• 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