3-(2-Aminopyrimidin-4-yl)-1-(4-chlorophenyl)-1,4-dihydropyridazin-4-one , CAS No.690211-52-0

CAS: 690211-52-0 Cat. No.: A1241737 Molecular Weight: 299.72 PubChem CID: 2811354

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N2C=CC(=O)C(=N2)C3=NC(=NC=C3)N)Cl
• IUPAC Name: 3-(2-aminopyrimidin-4-yl)-1-(4-chlorophenyl)pyridazin-4-one
• InChIKey: IIVBBUPFLIWRBT-UHFFFAOYSA-N
• INCHI: 1S/C14H10ClN5O/c15-9-1-3-10(4-2-9)20-8-6-12(21)13(19-20)11-5-7-17-14(16)18-11/h1-8H,(H2,16,17,18)
• Isomeric SMILES: C1=CC(=CC=C1N2C=CC(=O)C(=N2)C3=NC(=NC=C3)N)Cl
• PubChem CID: 2811354
• Molecular Weight: 299.72

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: Chlorobenzenes Pyridazines and derivatives Aryl chlorides Vinylogous amides Heteroaromatic compounds Cyclic ketones Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Cyclic ketone - Azacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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: 299.710 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 299.057 Da
• Monoisotopic Mass: 299.057 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 458.000
• 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