L-771688 - ≥99% , CAS No.200050-59-5

CAS: 200050-59-5 Cat. No.: L1323051 PubChem CID: 9874983

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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.

Action Type

ANTAGONIST

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COCC1=C(C(N(C(=O)N1)C(=O)NCCCN2CCC(CC2)C3=CC=CC=N3)C4=CC(=C(C=C4)F)F)C(=O)OC
• IUPAC Name: methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
• InChIKey: FFXFCSQUTLDLAR-VWLOTQADSA-N
• INCHI: 1S/C28H33F2N5O5/c1-39-17-23-24(26(36)40-2)25(19-7-8-20(29)21(30)16-19)35(28(38)33-23)27(37)32-12-5-13-34-14-9-18(10-15-34)22-6-3-4-11-31-22/h3-4,6-8,11,16,18,25H,5,9-10,12-15,17H2,1-2H3,(H,32,37)(H,33,38)/t25-/m0/s1
• Isomeric SMILES: COCC1=C([C@@H](N(C(=O)N1)C(=O)NCCCN2CCC(CC2)C3=CC=CC=N3)C4=CC(=C(C=C4)F)F)C(=O)OC
• Alternate CAS: 200050-59-5
• PubChem CID: 9874983
• MeSH Entry Terms: L 771,688;L 771688;L-771,688;L-771688;methyl 4-(3,4-difluorophenyl)-6-((methyloxy)methyl)-2-oxo-3-((((3-(4-2-pyridinyl)-1-piperidinyl)propyl)amino)carbonyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate;SNAP 6383;SNAP-6383

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Hydropyrimidines
          • Level6 Hydropyrimidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Hydropyrimidines
• Direct Parent: Hydropyrimidine carboxylic acids and derivatives
• Alternative Parents: Aralkylamines Fluorobenzenes Pyrimidones Aryl fluorides Pyridines and derivatives Piperidines Vinylogous amides Enoate esters Heteroaromatic compounds Methyl esters Ureas Trialkylamines Amino acids and derivatives Dialkyl ethers Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine carboxylic acid derivative - Halobenzene - Fluorobenzene - Aralkylamine - Pyrimidone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Piperidine - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Urea - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic oxide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydropyrimidine carboxylic acids and derivatives. These are compounds containing a hydrogenated pyrimidine ring which bears a carboxylic acid 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

• Molecular Weight: 557.600 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 557.245 Da
• Monoisotopic Mass: 557.245 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 929.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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