WAY-327136 - ≥95% , CAS No.686725-20-2

CAS: 686725-20-2 Cat. No.: W417229 Formula: C₂₃H₂₃F₃N₄O₂ Molecular Weight: 444.45 PubChem CID: 1868436

GRADE & PURITY ≥95%

Synonyms

4-(2-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

modulators of advanced glycosylation end product receptor (RAGE) activity

Specifications

Synonyms

4-(2-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

Specifications & Purity

≥95%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Product Properties

ALogP

5.648

Rotatable Bond

6

Names and Identifiers

Pubchem Sid

488192017

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192017

Canonical Smiles

COC1=CC=CC=C1C2=CC(=NC(=N2)N3CCN(CC3)C4=CC=CC=C4OC)C(F)(F)F

IUPAC Name

4-(2-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

InChIKey

VAACNUHBNNORND-UHFFFAOYSA-N

INCHI

1S/C23H23F3N4O2/c1-31-19-9-5-3-7-16(19)17-15-21(23(24,25)26)28-22(27-17)30-13-11-29(12-14-30)18-8-4-6-10-20(18)32-2/h3-10,15H,11-14H2,1-2H3

Isomeric SMILES

COC1=CC=CC=C1C2=CC(=NC(=N2)N3CCN(CC3)C4=CC=CC=C4OC)C(F)(F)F

PubChem CID

1868436

Molecular Weight

444.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Phenylpiperazines N-arylpiperazines Aminophenyl ethers Methoxyanilines Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Alkyl aryl ethers Aminopyrimidines and derivatives Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organofluorides Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - 4-phenylpyrimidine - 5-phenylpyrimidine - N-arylpiperazine - Aminophenyl ether - Methoxyaniline - Anisole - Methoxybenzene - Phenol ether - Aniline or substituted anilines - Dialkylarylamine - Phenoxy compound - Tertiary aliphatic/aromatic amine - Aminopyrimidine - Alkyl aryl ether - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - Heteroaromatic compound - Tertiary amine - Ether - Azacycle - Organic nitrogen compound - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Alkyl halide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

• Sensitivity: Light sensitive
• DMSO(mM) Max Solubility: 10
• Molecular Weight: 444.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 444.177 Da
• Monoisotopic Mass: 444.177 Da
• Topological Polar Surface Area: 50.700 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 588.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 686725-20-2, the molecular formula is C23H23F3N4O2, and the molecular weight is 444.45 g/mol. InChIKey VAACNUHBNNORND-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.