5-Methyl-5-(2-pyridinyl)-2,4-imidazolidinedione - ≥97% , CAS No.858206-60-7

CAS: 858206-60-7 Cat. No.: M1328519 Molecular Weight: 191.19 EC Number: 835-494-4 PubChem CID: 239584

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1(C(=O)NC(=O)N1)C2=CC=CC=N2
• IUPAC Name: 5-methyl-5-pyridin-2-ylimidazolidine-2,4-dione
• InChIKey: XJMXCMLOKKXNBI-UHFFFAOYSA-N
• INCHI: 1S/C9H9N3O2/c1-9(6-4-2-3-5-10-6)7(13)11-8(14)12-9/h2-5H,1H3,(H2,11,12,13,14)
• Isomeric SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=N2
• PubChem CID: 239584
• Molecular Weight: 191.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones
• Direct Parent: Hydantoins
• Alternative Parents: Alpha amino acids and derivatives 5-monosubstituted hydantoins N-acyl ureas Pyridines and derivatives Heteroaromatic compounds Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydantoin - Alpha-amino acid or derivatives - 5-monosubstituted hydantoin - N-acyl urea - Ureide - Pyridine - Dicarboximide - Heteroaromatic compound - Urea - Carbonic acid derivative - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
• 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: 191.190 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 191.069 Da
• Monoisotopic Mass: 191.069 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 279.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1