ethyl 7-methyl-7H-pyrrolo(2,3-d)pyrimidine-4-carboxylate - ≥97% , CAS No.1393845-67-4

CAS: 1393845-67-4 Cat. No.: E964173 Molecular Weight: 205.22 PubChem CID: 71299230

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C2C=CN(C2=NC=N1)C
• IUPAC Name: ethyl 7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate
• InChIKey: DCXBCKYEFKOSOL-UHFFFAOYSA-N
• INCHI: 1S/C10H11N3O2/c1-3-15-10(14)8-7-4-5-13(2)9(7)12-6-11-8/h4-6H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C2C=CN(C2=NC=N1)C
• PubChem CID: 71299230
• Molecular Weight: 205.22

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: Pyrrolo[2,3-d]pyrimidines N-methylpyrroles Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Pyrimidine-6-carboxylic acid - Pyrrolopyrimidine - N-methylpyrrole - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic 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: 205.210 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 205.085 Da
• Monoisotopic Mass: 205.085 Da
• Topological Polar Surface Area: 57.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 247.000
• 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