2-[4-(2,4-Dinitrophenyl)piperazino]pyrimidine , CAS No.307553-49-7

CAS: 307553-49-7 Cat. No.: D949282 Molecular Weight: 330.3 PubChem CID: 3500448

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C3=NC=CC=N3
• IUPAC Name: 2-[4-(2,4-dinitrophenyl)piperazin-1-yl]pyrimidine
• InChIKey: JDIDJBQLWLLWRX-UHFFFAOYSA-N
• INCHI: 1S/C14H14N6O4/c21-19(22)11-2-3-12(13(10-11)20(23)24)17-6-8-18(9-7-17)14-15-4-1-5-16-14/h1-5,10H,6-9H2
• Isomeric SMILES: C1CN(CCN1C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C3=NC=CC=N3
• PubChem CID: 3500448
• Molecular Weight: 330.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Phenylpiperazines N-arylpiperazines Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Aminopyrimidines and derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dinitroaniline - Phenylpiperazine - N-arylpiperazine - Nitrobenzene - Nitroaromatic compound - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyrimidine - 1,4-diazinane - Piperazine - Pyrimidine - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Tertiary amine - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Amine - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro 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: 330.300 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 330.108 Da
• Monoisotopic Mass: 330.108 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 453.000
• 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