N-(4,6-Dimethylpyrimidin-2-yl)-N-methylbenzene-1,4-diamine - ≥97% , CAS No.220844-79-1

CAS: 220844-79-1 Cat. No.: N1069835 Molecular Weight: 228.3 EC Number: 674-413-5 PubChem CID: 2735395

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC(=N1)N(C)C2=CC=C(C=C2)N)C
• IUPAC Name: 4-N-(4,6-dimethylpyrimidin-2-yl)-4-N-methylbenzene-1,4-diamine
• InChIKey: AYLAFPRFEFNRSP-UHFFFAOYSA-N
• INCHI: 1S/C13H16N4/c1-9-8-10(2)16-13(15-9)17(3)12-6-4-11(14)5-7-12/h4-8H,14H2,1-3H3
• Isomeric SMILES: CC1=CC(=NC(=N1)N(C)C2=CC=C(C=C2)N)C
• PubChem CID: 2735395
• Molecular Weight: 228.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Alkyldiarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Alkyldiarylamines
• Alternative Parents: Aniline and substituted anilines Aminopyrimidines and derivatives Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyldiarylamine - Aniline or substituted anilines - Aminopyrimidine - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino 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): 134-136
• Molecular Weight: 228.290 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 228.137 Da
• Monoisotopic Mass: 228.137 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 228.000
• 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