2-[4-Chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid , CAS No.1077626-51-7

CAS: 1077626-51-7 Cat. No.: C1014395 Molecular Weight: 456 PubChem CID: 25179909

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCCCCCC(C(=O)O)SC1=NC(=CC(=N1)Cl)NC2=CC=C(C=C2)C3=CC=CC=C3
• IUPAC Name: 2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid
• InChIKey: MLNIGXYHGQLWLD-UHFFFAOYSA-N
• INCHI: 1S/C24H26ClN3O2S/c1-2-3-4-8-11-20(23(29)30)31-24-27-21(25)16-22(28-24)26-19-14-12-18(13-15-19)17-9-6-5-7-10-17/h5-7,9-10,12-16,20H,2-4,8,11H2,1H3,(H,29,30)(H,26,27,28)
• Isomeric SMILES: CCCCCCC(C(=O)O)SC1=NC(=CC(=N1)Cl)NC2=CC=C(C=C2)C3=CC=CC=C3
• PubChem CID: 25179909
• Molecular Weight: 456

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Aniline and substituted anilines Medium-chain fatty acids Thia fatty acids Alkylarylthioethers Aminopyrimidines and derivatives Halogenated fatty acids Heterocyclic fatty acids Halopyrimidines Aryl chlorides Imidolactams Heteroaromatic compounds Amino acids Sulfenyl compounds Secondary amines Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Organic oxides Carbonyl compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Aryl thioether - Medium-chain fatty acid - Aniline or substituted anilines - Aminopyrimidine - Halogenated fatty acid - Halopyrimidine - Heterocyclic fatty acid - Thia fatty acid - Alkylarylthioether - Aryl chloride - Aryl halide - Pyrimidine - Fatty acyl - Imidolactam - Fatty acid - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Thioether - Organoheterocyclic compound - Sulfenyl compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary amine - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Amine - Hydrocarbon derivative - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 456.000 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 455.143 Da
• Monoisotopic Mass: 455.143 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 527.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1