N-(4-Ethoxyphenyl)-2-imino-1-(2-methoxyethyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide - ≥95% , CAS No.609797-34-4

CAS: 609797-34-4 Cat. No.: N965825 Molecular Weight: 433.500 EC Number: 646-181-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC1=CC=C(C=C1)NC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CCOC
• IUPAC Name: N-(4-ethoxyphenyl)-6-imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• InChIKey: KZLYBSQEKPFVJK-UHFFFAOYSA-N
• INCHI: 1S/C23H23N5O4/c1-3-32-16-9-7-15(8-10-16)25-22(29)17-14-18-21(28(20(17)24)12-13-31-2)26-19-6-4-5-11-27(19)23(18)30/h4-11,14,24H,3,12-13H2,1-2H3,(H,25,29)
• Molecular Weight: 433.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Pyrido[2,3-d]pyrimidines Pyridinecarboxylic acids and derivatives Phenoxy compounds Phenol ethers Pyrimidones Alkyl aryl ethers Imidolactams Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Pyrido[2,3-d]pyrimidine - Pyridopyrimidine - Pyridine carboxylic acid or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyrimidone - Pyridine - Pyrimidine - Imidolactam - Heteroaromatic compound - Vinylogous amide - Lactam - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Dialkyl ether - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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: 433.500 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 433.175 Da
• Monoisotopic Mass: 433.175 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 953.000
• 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