N4-benzyl-N2-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine , CAS No.674814-67-6

CAS: 674814-67-6 Cat. No.: N934974 Molecular Weight: 366.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC2=NC(=C(C(=N2)NCC3=CC=CC=C3)[N+](=O)[O-])N
• IUPAC Name: 4-N-benzyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
• InChIKey: TVKQCJOSXUESNX-UHFFFAOYSA-N
• INCHI: 1S/C18H18N6O3/c1-27-14-9-7-13(8-10-14)21-18-22-16(19)15(24(25)26)17(23-18)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H4,19,20,21,22,23)
• Molecular Weight: 366.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyanilines
• Alternative Parents: Anisoles Benzylamines Methoxybenzenes Nitroaromatic compounds Phenoxy compounds Alkyl aryl ethers Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzylamine - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Imidolactam - Pyrimidine - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Ether - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic oxide - Primary amine - Organic salt - Organic zwitterion - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy 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: 366.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 366.144 Da
• Monoisotopic Mass: 366.144 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 463.000
• 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