Diethyl 2-((2-pyrimidinylamino)methylene)malonate - ≥95% , CAS No.21025-62-7

CAS: 21025-62-7 Cat. No.: D1357069 Molecular Weight: 265.27 EC Number: 661-593-5 PubChem CID: 1564491

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=CNC1=NC=CC=N1)C(=O)OCC
• IUPAC Name: diethyl 2-[(pyrimidin-2-ylamino)methylidene]propanedioate
• InChIKey: CKTKOLMBPODIBB-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3O4/c1-3-18-10(16)9(11(17)19-4-2)8-15-12-13-6-5-7-14-12/h5-8H,3-4H2,1-2H3,(H,13,14,15)
• Isomeric SMILES: CCOC(=O)C(=CNC1=NC=CC=N1)C(=O)OCC
• PubChem CID: 1564491
• Molecular Weight: 265.27

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: Aminopyrimidines and derivatives
• Alternative Parents: Secondary alkylarylamines Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Enoate esters Amino acids and derivatives Enamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Secondary aliphatic/aromatic amine - Dicarboxylic acid or derivatives - Heteroaromatic compound - Enoate ester - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Enamine - Secondary amine - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Amine - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. 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: 265.260 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 265.106 Da
• Monoisotopic Mass: 265.106 Da
• Topological Polar Surface Area: 90.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 318.000
• 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