4-Chloro-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine - ≥95% , CAS No.1017782-75-0

CAS: 1017782-75-0 Cat. No.: C1037136 Molecular Weight: 226.71 PubChem CID: 25918903

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NC(=CC(=N1)Cl)N2CCN(CC2)C
• IUPAC Name: 4-chloro-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
• InChIKey: ATBBOBNXQPZNLG-UHFFFAOYSA-N
• INCHI: 1S/C10H15ClN4/c1-8-12-9(11)7-10(13-8)15-5-3-14(2)4-6-15/h7H,3-6H2,1-2H3
• Isomeric SMILES: CC1=NC(=CC(=N1)Cl)N2CCN(CC2)C
• PubChem CID: 25918903
• Molecular Weight: 226.71

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: Dialkylarylamines N-methylpiperazines Halopyrimidines Aminopyrimidines and derivatives Imidolactams Aryl chlorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Dialkylarylamine - Aminopyrimidine - Halopyrimidine - N-methylpiperazine - N-alkylpiperazine - Aryl chloride - Aryl halide - Pyrimidine - Imidolactam - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - 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: 226.700 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 226.099 Da
• Monoisotopic Mass: 226.099 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 206.000
• 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