WAY-327136 - 10mM in DMSO , CAS No.686725-20-2

CAS: 686725-20-2 Cat. No.: W425469 Formula: C₂₃H₂₃F₃N₄O₂ Peso molecolare: 444.45 PubChem CID: 1868436

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

modulators of advanced glycosylation end product receptor (RAGE) activity

Specifications

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

• ALogP: 5.648
• Legame rotabile: 6

Nomi e identificatori

• Pubchem Sid: 528767980
• Sorrisi canonici: 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
• Isomeri SMILES: COC1=CC=CC=C1C2=CC(=NC(=N2)N3CCN(CC3)C4=CC=CC=C4OC)C(F)(F)F
• PubChem CID: 1868436
• Peso molecolare: 444.45

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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