Ethyl 4-(4-Fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido) pyrimidine-5-carboxylate - ≥95% , CAS No.147118-30-7

CAS: 147118-30-7 Cat. No.: E357749 Peso molecular: 395.45

GRADE & PURITY ≥95%

Synonyms

C72797 | Ethyl 4-(4-Fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine-5-carboxylate | TYISRAUZBAYPKG-UHFFFAOYSA-N | Ethyl 2-(N-methyl-N-methanesulfonylamino)-4-(4-fluorophenyl)-6-isopropyl-pyrimidin-5-carboxylic acid | 5-Pyrimidinecarbox

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

C72797 | Ethyl 4-(4-Fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine-5-carboxylate | TYISRAUZBAYPKG-UHFFFAOYSA-N | Ethyl 2-(N-methyl-N-methanesulfonylamino)-4-(4-fluorophenyl)-6-isopropyl-pyrimidin-5-carboxylic acid | 5-Pyrimidinecarbox

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(N=C(N=C1C(C)C)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F
• IUPAC Name: ethyl 4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidine-5-carboxylate
• InChIKey: TYISRAUZBAYPKG-UHFFFAOYSA-N
• INCHI: 1S/C18H22FN3O4S/c1-6-26-17(23)14-15(11(2)3)20-18(22(4)27(5,24)25)21-16(14)12-7-9-13(19)10-8-12/h7-11H,6H2,1-5H3
• Isómeros SMILES: CCOC(=O)C1=C(N=C(N=C1C(C)C)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F
• Peso molecular: 395.45
• Reaxy-Rn: 7727196
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7727196&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Pyrimidinecarboxylic acids Fluorobenzenes Organosulfonamides Organic sulfonamides Aryl fluorides Heteroaromatic compounds Aminosulfonyl compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - Pyrimidine-5-carboxylic acid - Pyrimidine-5-carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 395.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 395.132 Da
• Monoisotopic Mass: 395.132 Da
• Topological Polar Surface Area: 97.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 602.000
• 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