2-{[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl}-N-phenylacetamide , CAS No.300849-48-3

CAS: 300849-48-3 Cat. No.: M938106 Molecular Weight: 365.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC(=N1)SCC(=O)NC2=CC=CC=C2)C3=CC=C(C=C3)OC
• IUPAC Name: 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
• InChIKey: RAIMZYNSIPKKKN-UHFFFAOYSA-N
• INCHI: 1S/C20H19N3O2S/c1-14-12-18(15-8-10-17(25-2)11-9-15)23-20(21-14)26-13-19(24)22-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,24)
• Molecular Weight: 365.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Anilides Phenoxy compounds N-arylamides Methoxybenzenes Anisoles Alkylarylthioethers Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - 5-phenylpyrimidine - Anilide - Phenoxy compound - Aryl thioether - Anisole - Phenol ether - Methoxybenzene - N-arylamide - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Azacycle - Sulfenyl compound - Thioether - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 365.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 365.12 Da
• Monoisotopic Mass: 365.12 Da
• Topological Polar Surface Area: 89.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 437.000
• 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