(4-Aminophenyl)[4-(2-pyrimidinyl)piperazino]-methanone - ≥95% , CAS No.885949-72-4

CAS: 885949-72-4 Cat. No.: A1343967 Molecular Weight: 283.34 PubChem CID: 2764093

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=NC=CC=N2)C(=O)C3=CC=C(C=C3)N
• IUPAC Name: (4-aminophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
• InChIKey: AOXSDOHXFGXRBV-UHFFFAOYSA-N
• INCHI: 1S/C15H17N5O/c16-13-4-2-12(3-5-13)14(21)19-8-10-20(11-9-19)15-17-6-1-7-18-15/h1-7H,8-11,16H2
• Isomeric SMILES: C1CN(CCN1C2=NC=CC=N2)C(=O)C3=CC=C(C=C3)N
• PubChem CID: 2764093
• Molecular Weight: 283.34

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: Aminobenzamides Benzamides Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Aminopyrimidines and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Aminobenzamide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - Benzoyl - Aminopyrimidine - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Organooxygen compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - 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

• Melt Point(°C): 216°
• Molecular Weight: 283.330 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 283.143 Da
• Monoisotopic Mass: 283.143 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 342.000
• 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