N2，N4-Diethyl-6-methoxy-1，3，5-triazine-2，4-diamine - ≥97% , CAS No.673-04-1

CAS: 673-04-1 Cat. No.: N693515 Molecular Weight: 197.24 EC Number: 211-601-4 PubChem CID: 12654

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCNC1=NC(=NC(=N1)OC)NCC
• IUPAC Name: 2-N,4-N-diethyl-6-methoxy-1,3,5-triazine-2,4-diamine
• InChIKey: HKAMKLBXTLTVCN-UHFFFAOYSA-N
• INCHI: 1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
• Isomeric SMILES: CCNC1=NC(=NC(=N1)OC)NCC
• Alternate CAS: 673-04-1
• PubChem CID: 12654
• NSC Number: 163050
• MeSH Entry Terms: 2-methoxy-4-ethylamino-6-ethylamino-1,3,5-triazine;simeton
• Molecular Weight: 197.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass 1,3,5-triazines
        • Level5 Alkoxy-S-triazines
          • Level6 2-methoxy-1,3,5-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: 1,3,5-triazines
• Intermediate Tree Nodes: Alkoxy-S-triazines
• Direct Parent: 2-methoxy-1,3,5-triazines
• Alternative Parents: Alkyl aryl ethers Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-methoxy-1,3,5-triazine - Alkyl aryl ether - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-methoxy-1,3,5-triazines. These are aromatic heterocyclic compounds containing a 1,3,5-triazine ring, which is substituted at the 2-position with a methoxy group.
• External Descriptors: diamino-1,3,5-triazine - methoxy-1,3,5-triazine

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: 197.240 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 197.128 Da
• Monoisotopic Mass: 197.128 Da
• Topological Polar Surface Area: 72.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 143.000
• 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