N-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine , CAS No.304683-81-6

CAS: 304683-81-6 Cat. No.: N948887 Peso molecular: 325.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCC2=C(C1)C3=C(N=CN=C3S2)NC4=CC5=C(C=C4)OCO5
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• InChIKey: AGFQOOHDYTTZLE-UHFFFAOYSA-N
• INCHI: 1S/C17H15N3O2S/c1-2-4-14-11(3-1)15-16(18-8-19-17(15)23-14)20-10-5-6-12-13(7-10)22-9-21-12/h5-8H,1-4,9H2,(H,18,19,20)
• Peso molecular: 325.400

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: Benzodioxoles Aminopyrimidines and derivatives Imidolactams Benzenoids Thiophenes Heteroaromatic compounds Secondary amines Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Thienopyrimidine - Aminopyrimidine - Pyrimidine - Benzenoid - Imidolactam - Thiophene - Heteroaromatic compound - Acetal - Secondary amine - Oxacycle - Azacycle - Amine - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen 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: 325.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 325.088 Da
• Monoisotopic Mass: 325.088 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 440.000
• 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