N-(4-amino-6-{[4-(4-methoxyphenyl)piperazino]methyl}-1,3,5-triazin-2-yl)-N-(2-methoxyphenyl)amine , CAS No.774591-61-6

CAS: 774591-61-6 Cat. No.: N945081 Molecular Weight: 421.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)N2CCN(CC2)CC3=NC(=NC(=N3)NC4=CC=CC=C4OC)N
• IUPAC Name: 2-N-(2-methoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
• InChIKey: NUXNRDBZVAEAIN-UHFFFAOYSA-N
• INCHI: 1S/C22H27N7O2/c1-30-17-9-7-16(8-10-17)29-13-11-28(12-14-29)15-20-25-21(23)27-22(26-20)24-18-5-3-4-6-19(18)31-2/h3-10H,11-15H2,1-2H3,(H3,23,24,25,26,27)
• Molecular Weight: 421.500

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aminophenyl ethers Methoxyanilines 1,3,5-triazine-2,4-diamines Anisoles Dialkylarylamines Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Aralkylamines N-alkylpiperazines 1,3,5-triazines Heteroaromatic compounds Trialkylamines Secondary amines Azacyclic compounds Hydrocarbon derivatives Primary amines Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminophenyl ether - Methoxyaniline - Phenoxy compound - 2,4-diamine-s-triazine - Phenol ether - Tertiary aliphatic/aromatic amine - Anisole - Dialkylarylamine - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Amino-1,3,5-triazine - Aminotriazine - N-alkylpiperazine - Aralkylamine - Triazine - Benzenoid - Monocyclic benzene moiety - 1,3,5-triazine - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Secondary amine - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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: 421.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 421.223 Da
• Monoisotopic Mass: 421.223 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 526.000
• 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