N-(5,6-Diphenylfuro[2,3-D]pyrimidin-4-YL)glycine , CAS No.701223-63-4

CAS: 701223-63-4 Cat. No.: N1062510 PubChem CID: 848641

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=C(OC3=NC=NC(=C23)NCC(=O)O)C4=CC=CC=C4
• IUPAC Name: 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]acetic acid
• InChIKey: VXTCEUDVOCLEJG-UHFFFAOYSA-N
• INCHI: 1S/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23)
• Isomeric SMILES: C1=CC=C(C=C1)C2=C(OC3=NC=NC(=C23)NCC(=O)O)C4=CC=CC=C4
• PubChem CID: 848641

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Diphenylfurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Diphenylfurans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,3-diphenylfurans
• Alternative Parents: Alpha amino acids and derivatives Furo[2,3-d]pyrimidines Secondary alkylarylamines Aminopyrimidines and derivatives Benzene and substituted derivatives Imidolactams Heteroaromatic compounds Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Carbonyl compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,3-diphenylfuran - Alpha-amino acid or derivatives - Furo[2,3-d]pyrimidine - Aminopyrimidine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Secondary amine - Azacycle - Organic oxygen compound - Amine - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,3-diphenylfurans. These are organic heterocyclic compounds that contain a furan ring substituted with a phenyl group only the C2- and C3-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: 345.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 345.111 Da
• Monoisotopic Mass: 345.111 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 477.000
• 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