2-((4,6-Diaminopyrimidin-2-yl)thio)-N-(2-methoxyphenyl)acetamide , CAS No.494193-66-7

CAS: 494193-66-7 Cat. No.: D994272 Peso molecular: 305.360

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC=C1NC(=O)CSC2=NC(=CC(=N2)N)N
• IUPAC Name: 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
• InChIKey: OBCKCJWGSMABRR-UHFFFAOYSA-N
• INCHI: 1S/C13H15N5O2S/c1-20-9-5-3-2-4-8(9)16-12(19)7-21-13-17-10(14)6-11(15)18-13/h2-6H,7H2,1H3,(H,16,19)(H4,14,15,17,18)
• Peso molecular: 305.360

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: Methoxyanilines Phenoxy compounds Anisoles N-arylamides Methoxybenzenes Alkyl aryl ethers Alkylarylthioethers Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Primary amines Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - Methoxyaniline - N-arylamide - Phenoxy compound - Aryl thioether - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Aminopyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organosulfur compound - Organic oxygen compound - Primary amine - Organopnictogen compound - 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: 305.360 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 305.095 Da
• Monoisotopic Mass: 305.095 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 337.000
• 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