5-(4-chlorophenyl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine , CAS No.329708-83-0

CAS: 329708-83-0 Cat. No.: C1246783 Peso molecular: 365.9

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CCNC2=C3C(=CSC3=NC=N2)C4=CC=C(C=C4)Cl
• IUPAC Name: 5-(4-chlorophenyl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
• InChIKey: TVVJHXHLJQWZLC-UHFFFAOYSA-N
• INCHI: 1S/C20H16ClN3S/c21-16-8-6-15(7-9-16)17-12-25-20-18(17)19(23-13-24-20)22-11-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,22,23,24)
• Peso molecular: 365.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Secondary alkylarylamines Chlorobenzenes Aminopyrimidines and derivatives Imidolactams Aryl chlorides Thiophenes Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Aminopyrimidine - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Thiophene - Secondary amine - Azacycle - Amine - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 365.900 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 365.075 Da
• Monoisotopic Mass: 365.075 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 410.000
• 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