Ro 28-2653 , CAS No.261956-22-3

CAS: 261956-22-3 Cat. No.: R1329233 PubChem CID: 9832179

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3(C(=O)NC(=O)NC3=O)C4=CC=C(C=C4)C5=CC=CC=C5

IUPAC Name

5-[4-(4-nitrophenyl)piperazin-1-yl]-5-(4-phenylphenyl)-1,3-diazinane-2,4,6-trione

InChIKey

NJKTYSXXGARILV-UHFFFAOYSA-N

INCHI

1S/C26H23N5O5/c32-23-26(24(33)28-25(34)27-23,20-8-6-19(7-9-20)18-4-2-1-3-5-18)30-16-14-29(15-17-30)21-10-12-22(13-11-21)31(35)36/h1-13H,14-17H2,(H2,27,28,32,33,34)

Isomere SMILES

C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3(C(=O)NC(=O)NC3=O)C4=CC=C(C=C4)C5=CC=CC=C5

PubChem CID

9832179

MeSH-Eintrag

5-biphenyl-4-yl-5-(4-(-nitro-phenyl)-piperazin-1-yl)-pyrimidine-2,4,6-trione;Ro 28-2653;Ro-28-2653;Roche 28-2653

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: Biphenyls and derivatives N-arylpiperazines Alpha amino acids and derivatives Barbituric acid derivatives Nitrobenzenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Aralkylamines N-acyl ureas N-alkylpiperazines Dicarboximides Trialkylamines Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Carbonyl compounds Organic zwitterions Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Phenylpiperazine - N-arylpiperazine - Alpha-amino acid or derivatives - Barbiturate - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Ureide - N-alkylpiperazine - N-acyl urea - Aralkylamine - Pyrimidone - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Dicarboximide - Amino acid or derivatives - C-nitro compound - Organic nitro compound - Carbonic acid derivative - Tertiary amine - Tertiary aliphatic amine - Urea - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Azacycle - Organic oxoazanium - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 485.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 485.17 Da
• Monoisotopic Mass: 485.17 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 825.000
• 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