2-(2-Aminopropan-2-yl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide - ≥97% , CAS No.518048-03-8

CAS: 518048-03-8 Cat. No.: H589335 Peso molecular: 334.35 Número EC: 695-952-2

GRADE & PURITY ≥97%

Synonyms

MFCD10698741 | BCP11621 | AQLZTHZLYFFVIJ-UHFFFAOYSA-N | 4-Pyrimidinecarboxamide, 2-(1-amino-1-methylethyl)-N-((4-fluorophenyl)methyl)-1,6-dihydro-5-hydroxy-1-methyl-6-oxo- | 2-(1-Amino-1-methylethyl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydro

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

MFCD10698741 | BCP11621 | AQLZTHZLYFFVIJ-UHFFFAOYSA-N | 4-Pyrimidinecarboxamide, 2-(1-amino-1-methylethyl)-N-((4-fluorophenyl)methyl)-1, 6-dihydro-5-hydroxy-1-methyl-6-oxo- | 2-(1-Amino-1-methylethyl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1, 6-dihydro

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=CC=C(C=C2)F)N
• IUPAC Name: 2-(2-aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
• InChIKey: AQLZTHZLYFFVIJ-UHFFFAOYSA-N
• INCHI: 1S/C16H19FN4O3/c1-16(2,18)15-20-11(12(22)14(24)21(15)3)13(23)19-8-9-4-6-10(17)7-5-9/h4-7,22H,8,18H2,1-3H3,(H,19,23)
• Isómeros SMILES: CC(C)(C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=CC=C(C=C2)F)N
• Peso molecular: 334.35
• Reaxy-Rn: 14557882
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14557882&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: Pyrimidinecarboxylic acids and derivatives
• Alternative Parents: 2-heteroaryl carboxamides Pyrimidones Aralkylamines Fluorobenzenes Hydroxypyrimidines Aryl fluorides Hydropyrimidines Vinylogous acids Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Lactams Azacyclic compounds Monoalkylamines Organopnictogen compounds Organic oxides Organofluorides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-6-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Halobenzene - Pyrimidone - Aralkylamine - Fluorobenzene - Hydroxypyrimidine - Benzenoid - Hydropyrimidine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Vinylogous acid - Amino acid or derivatives - Lactam - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids and derivatives. These are compounds containing a pyrimidine ring which bears a carboxylic acid group (or a derivative thereof).
• 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: 334.350 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 334.144 Da
• Monoisotopic Mass: 334.144 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 592.000
• 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