3-(4-Pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one , CAS No.546091-08-1

CAS: 546091-08-1 Cat. No.: P1269360 Molecular Weight: 336.3

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=NC=CC=N2)C(=O)C3=CC4=CC=CC=C4OC3=O
• IUPAC Name: 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)chromen-2-one
• InChIKey: RYEWVKHAGWKDKF-UHFFFAOYSA-N
• INCHI: 1S/C18H16N4O3/c23-16(14-12-13-4-1-2-5-15(13)25-17(14)24)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h1-7,12H,8-11H2
• Molecular Weight: 336.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Dialkylarylamines Pyranones and derivatives Aminopyrimidines and derivatives Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Coumarin - Benzopyran - 1-benzopyran - Dialkylarylamine - Aminopyrimidine - Pyranone - Pyran - Pyrimidine - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Lactone - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an 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: 336.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 336.122 Da
• Monoisotopic Mass: 336.122 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 551.000
• 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