Triflumezopyrim , CAS No.1263133-33-0

CAS: 1263133-33-0 Cat. No.: T1282852 EC Number: 816-285-7 PubChem CID: 57414497

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: C1=CC2=[N+](C(=C(C(=O)N2C=C1)C3=CC(=CC=C3)C(F)(F)F)[O-])CC4=CN=CN=C4
• IUPAC Name: 4-oxo-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
• InChIKey: LHZOTJOOBRODLL-UHFFFAOYSA-N
• INCHI: 1S/C20H13F3N4O2/c21-20(22,23)15-5-3-4-14(8-15)17-18(28)26-7-2-1-6-16(26)27(19(17)29)11-13-9-24-12-25-10-13/h1-10,12H,11H2
• Isomeric SMILES: C1=CC2=[N+](C(=C(C(=O)N2C=C1)C3=CC(=CC=C3)C(F)(F)F)[O-])CC4=CN=CN=C4
• Alternate CAS: 1443329-37-0,1263133-33-0
• PubChem CID: 57414497
• MeSH Entry Terms: triflumezopyrim

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: Trifluoromethylbenzenes Pyridopyrimidines Pyrimidones Pyridinium derivatives Vinylogous amides Vinylogous acids Heteroaromatic compounds Lactams Azacyclic compounds Organofluorides Organic salts Organic oxides Alkyl fluorides Hydrocarbon derivatives Organooxygen compounds Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylpyrimidine - Trifluoromethylbenzene - Pyridopyrimidine - Pyrimidone - Monocyclic benzene moiety - Pyridine - Pyridinium - Benzenoid - Heteroaromatic compound - Vinylogous amide - Vinylogous acid - Lactam - Azacycle - Organic salt - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Organic cation - Aromatic heteropolycyclic 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

• Molecular Weight: 398.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 398.099 Da
• Monoisotopic Mass: 398.099 Da
• Topological Polar Surface Area: 72.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 794.000
• 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