5-(4-chlorophenyl)-N-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine , CAS No.433696-97-0

CAS: 433696-97-0 Cat. No.: C1241352 Molecular Weight: 355.8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CSC3=NC=NC(=C23)NC4=CC=C(C=C4)F)Cl
• IUPAC Name: 5-(4-chlorophenyl)-N-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
• InChIKey: OBAURJSGVNPFAW-UHFFFAOYSA-N
• INCHI: 1S/C18H11ClFN3S/c19-12-3-1-11(2-4-12)15-9-24-18-16(15)17(21-10-22-18)23-14-7-5-13(20)6-8-14/h1-10H,(H,21,22,23)
• Molecular Weight: 355.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Aniline and substituted anilines Fluorobenzenes Chlorobenzenes Aminopyrimidines and derivatives Imidolactams Aryl fluorides Aryl chlorides Thiophenes Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Thiophene - Secondary amine - Azacycle - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. 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

Chemical and Physical Properties

• Molecular Weight: 355.800 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 355.035 Da
• Monoisotopic Mass: 355.035 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 413.000
• 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