5-[[4-(Dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione , CAS No.300570-10-9

CAS: 300570-10-9 Cat. No.: D1307511 Peso molecular: 304.26

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN(C)C1=C(C=C(C=C1)C=C2C(=O)NC(=O)NC2=O)[N+](=O)[O-]
• IUPAC Name: 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
• InChIKey: INCCZBKYRPVEAS-UHFFFAOYSA-N
• INCHI: 1S/C13H12N4O5/c1-16(2)9-4-3-7(6-10(9)17(21)22)5-8-11(18)14-13(20)15-12(8)19/h3-6H,1-2H3,(H2,14,15,18,19,20)
• Peso molecular: 304.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidones
          • Level6 Barbituric acid derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidones
• Direct Parent: Barbituric acid derivatives
• Alternative Parents: Nitrobenzenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds N-acyl ureas Diazinanes Dicarboximides Amino acids and derivatives Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic zwitterions Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Barbiturate - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - N-acyl urea - Ureide - Monocyclic benzene moiety - 1,3-diazinane - Benzenoid - Dicarboximide - Organic nitro compound - Urea - Tertiary amine - Amino acid or derivatives - Carbonic acid derivative - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Organic oxoazanium - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as barbituric acid derivatives. These are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.
• 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: 304.260 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 304.081 Da
• Monoisotopic Mass: 304.081 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 529.000
• 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