N-(3,4-dimethylphenyl)-6-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}-1,3,5-triazine-2,4-diamine - ≥99% , CAS No.701224-63-7

CAS: 701224-63-7 Cat. No.: N1292478 Molecular Weight: 419.5

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)NC2=NC(=NC(=N2)N)CN3CCN(CC3)C4=CC(=CC=C4)OC)C
• IUPAC Name: 2-N-(3,4-dimethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
• InChIKey: STKSULQULJWEMU-UHFFFAOYSA-N
• INCHI: 1S/C23H29N7O/c1-16-7-8-18(13-17(16)2)25-23-27-21(26-22(24)28-23)15-29-9-11-30(12-10-29)19-5-4-6-20(14-19)31-3/h4-8,13-14H,9-12,15H2,1-3H3,(H3,24,25,26,27,28)
• Molecular Weight: 419.5

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 o-Xylenes Anisoles Dialkylarylamines Methoxybenzenes Phenoxy compounds Alkyl aryl ethers N-alkylpiperazines Aralkylamines 1,3,5-triazines Heteroaromatic compounds Trialkylamines Azacyclic compounds Secondary amines Hydrocarbon derivatives Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Methoxyaniline - Aminophenyl ether - Tertiary aliphatic/aromatic amine - Phenoxy compound - Dialkylarylamine - Aniline or substituted anilines - 2,4-diamine-s-triazine - Methoxybenzene - Phenol ether - Anisole - Xylene - O-xylene - Aralkylamine - N-alkylpiperazine - Alkyl aryl ether - Aminotriazine - Amino-1,3,5-triazine - 1,3,5-triazine - Benzenoid - Monocyclic benzene moiety - Triazine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Azacycle - Ether - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - 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: 419.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 419.243 Da
• Monoisotopic Mass: 419.243 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 544.000
• 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