6-Benzyl-2，4-dichloro-5H-pyrrolo[3，4-d]pyrimidin-7(6H)-one - ≥95% , CAS No.1207368-82-8

CAS: 1207368-82-8 Cat. No.: B734403 Molecular Weight: 294.14 EC Number: 822-383-0 PubChem CID: 59239440

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C2=C(C(=O)N1CC3=CC=CC=C3)N=C(N=C2Cl)Cl
• IUPAC Name: 6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one
• InChIKey: RIQWFOVEZFDBBP-UHFFFAOYSA-N
• INCHI: 1S/C13H9Cl2N3O/c14-11-9-7-18(6-8-4-2-1-3-5-8)12(19)10(9)16-13(15)17-11/h1-5H,6-7H2
• Isomeric SMILES: C1C2=C(C(=O)N1CC3=CC=CC=C3)N=C(N=C2Cl)Cl
• PubChem CID: 59239440
• Molecular Weight: 294.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 2-heteroaryl carboxamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: 2-heteroaryl carboxamides
• Alternative Parents: 2-halopyrimidines Benzene and substituted derivatives Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Tertiary amines Lactams Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-heteroaryl carboxamide - Halopyrimidine - 2-halopyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Tertiary amine - Lactam - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide 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: 294.130 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 293.012 Da
• Monoisotopic Mass: 293.012 Da
• Topological Polar Surface Area: 46.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 349.000
• 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