Benzyl [1-[4-[[(4-fluorobenzyl)amino]carbonyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl]-1-methylethyl]carbamate - ≥95% , CAS No.518048-02-7

CAS: 518048-02-7 Cat. No.: B193707 Molecular Weight: 468.48 EC Number: 610-732-8

GRADE & PURITY ≥95%

Synonyms

DTXSID80716298 | AKOS015896656 | benzyl 2-(4-(4-fluorobenzylcarbamoyl)-1,6-dihydro-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)propan-2-ylcarbamate | SR-01000085104-1 | Benzyl [1-[4-[[(4-fluorobenzyl)amino]carbonyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidi

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID80716298 | AKOS015896656 | benzyl 2-(4-(4-fluorobenzylcarbamoyl)-1, 6-dihydro-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)propan-2-ylcarbamate | SR-01000085104-1 | Benzyl [1-[4-[[(4-fluorobenzyl)amino]carbonyl]-5-hydroxy-1-methyl-6-oxo-1, 6-dihydropyrimidi

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=CC=C(C=C2)F)NC(=O)OCC3=CC=CC=C3
• IUPAC Name: benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate
• InChIKey: YSQDMQRPJOGQNV-UHFFFAOYSA-N
• INCHI: 1S/C24H25FN4O5/c1-24(2,28-23(33)34-14-16-7-5-4-6-8-16)22-27-18(19(30)21(32)29(22)3)20(31)26-13-15-9-11-17(25)12-10-15/h4-12,30H,13-14H2,1-3H3,(H,26,31)(H,28,33)
• Isomeric SMILES: CC(C)(C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=CC=C(C=C2)F)NC(=O)OCC3=CC=CC=C3
• Molecular Weight: 468.48
• Reaxy-Rn: 12614374
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12614374&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Pyrimidinecarboxylic acids and derivatives 2-heteroaryl carboxamides Pyrimidones Fluorobenzenes Hydroxypyrimidines Aryl fluorides Hydropyrimidines Vinylogous acids Carbamate esters Heteroaromatic compounds Secondary carboxylic acid amides Organic carbonic acids and derivatives Lactams Azacyclic compounds Organic oxides Organofluorides Carbonyl compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Pyrimidine-6-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Fluorobenzene - Halobenzene - Pyrimidone - Hydroxypyrimidine - Aryl fluoride - Aryl halide - Pyrimidine - Hydropyrimidine - Heteroaromatic compound - Vinylogous acid - Carbamic acid ester - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carbonic acid derivative - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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: Moisture sensitive
• Molecular Weight: 468.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 468.181 Da
• Monoisotopic Mass: 468.181 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 842.000
• 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