3-hydroxy-6-(hydroxymethyl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4H-pyran-4-one , CAS No.866019-66-1

CAS: 866019-66-1 Cat. No.: H938157 Peso molecular: 318.33 PubChem CID: 1478139

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CC2=C(C(=O)C=C(O2)CO)O)C3=NC=CC=N3
• IUPAC Name: 3-hydroxy-6-(hydroxymethyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyran-4-one
• InChIKey: LIQQXAHAGYQAJC-UHFFFAOYSA-N
• INCHI: 1S/C15H18N4O4/c20-10-11-8-12(21)14(22)13(23-11)9-18-4-6-19(7-5-18)15-16-2-1-3-17-15/h1-3,8,20,22H,4-7,9-10H2
• Isómeros SMILES: C1CN(CCN1CC2=C(C(=O)C=C(O2)CO)O)C3=NC=CC=N3
• PubChem CID: 1478139
• Peso molecular: 318.33

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Dialkylarylamines Pyranones and derivatives N-alkylpiperazines Aralkylamines Aminopyrimidines and derivatives Heteroaromatic compounds Trialkylamines Cyclic ketones Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Dialkylarylamine - Aminopyrimidine - Pyranone - N-alkylpiperazine - Aralkylamine - Pyran - Pyrimidine - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Oxacycle - Azacycle - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic alcohol - Amine - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 318.330 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 318.133 Da
• Monoisotopic Mass: 318.133 Da
• Topological Polar Surface Area: 99.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 506.000
• 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