Ethyl 2-(diphenylamino)pyrimidine-5-carboxylate - ≥97% , CAS No.1316216-05-3

CAS: 1316216-05-3 Cat. No.: E1324231 Molecular Weight: 319.4

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN=C(N=C1)N(C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: ethyl 2-(N-phenylanilino)pyrimidine-5-carboxylate
• InChIKey: ZUKQDXJKYIIHBW-UHFFFAOYSA-N
• INCHI: 1S/C19H17N3O2/c1-2-24-18(23)15-13-20-19(21-14-15)22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14H,2H2,1H3
• Molecular Weight: 319.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxylic acids
• Alternative Parents: Aniline and substituted anilines Aminopyrimidines and derivatives Heteroaromatic compounds Tertiary amines Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-5-carboxylic acid - Aniline or substituted anilines - Aminopyrimidine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Tertiary amine - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
• 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: 319.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 319.132 Da
• Monoisotopic Mass: 319.132 Da
• Topological Polar Surface Area: 55.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 366.000
• 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