2-[4-(4-Nitrobenzoyl)piperazin-1-yl]pyrimidine - ≥95% , CAS No.546083-14-1

CAS: 546083-14-1 Cat. No.: N1333409 Molecular Weight: 313.32 PubChem CID: 843085

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=NC=CC=N2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: (4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
• InChIKey: NYJNVZXYNPDHLE-UHFFFAOYSA-N
• INCHI: 1S/C15H15N5O3/c21-14(12-2-4-13(5-3-12)20(22)23)18-8-10-19(11-9-18)15-16-6-1-7-17-15/h1-7H,8-11H2
• Isomeric SMILES: C1CN(CCN1C2=NC=CC=N2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
• PubChem CID: 843085
• Molecular Weight: 313.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Nitrobenzenes Benzamides Nitroaromatic compounds Dialkylarylamines Benzoyl derivatives Aminopyrimidines and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Dialkylarylamine - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Organic nitro compound - C-nitro compound - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 313.310 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 313.117 Da
• Monoisotopic Mass: 313.117 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 419.000
• 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