Ethyl 2-[(4-cyanophenyl)amino]pyrimidine-4-carboxylate - ≥95% , CAS No.1393845-81-2

CAS: 1393845-81-2 Cat. No.: E982043 Molecular Weight: 268.28 PubChem CID: 71299229

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NC(=NC=C1)NC2=CC=C(C=C2)C#N
• IUPAC Name: ethyl 2-(4-cyanoanilino)pyrimidine-4-carboxylate
• InChIKey: DVBYTYGANLEDTE-UHFFFAOYSA-N
• INCHI: 1S/C14H12N4O2/c1-2-20-13(19)12-7-8-16-14(18-12)17-11-5-3-10(9-15)4-6-11/h3-8H,2H2,1H3,(H,16,17,18)
• Isomeric SMILES: CCOC(=O)C1=NC(=NC=C1)NC2=CC=C(C=C2)C#N
• PubChem CID: 71299229
• Molecular Weight: 268.28

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: Benzonitriles Aniline and substituted anilines Aminopyrimidines and derivatives Heteroaromatic compounds Carboxylic acid esters Nitriles Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-6-carboxylic acid - Benzonitrile - Aniline or substituted anilines - Aminopyrimidine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Azacycle - Organic nitrogen compound - Organic oxide - Amine - Cyanide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - 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: 268.270 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 268.096 Da
• Monoisotopic Mass: 268.096 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 371.000
• 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