N-(4,6-dimethylpyrimidin-2-yl)indoline-1-carboximidamide , CAS No.664371-35-1

CAS: 664371-35-1 Cat. No.: N982922 PubChem CID: 9567958

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=NC(=N1)N=C(N)N2CCC3=CC=CC=C32)C
• IUPAC Name: N'-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydroindole-1-carboximidamide
• InChIKey: NLENUXQYGCDSNE-UHFFFAOYSA-N
• INCHI: 1S/C15H17N5/c1-10-9-11(2)18-15(17-10)19-14(16)20-8-7-12-5-3-4-6-13(12)20/h3-6,9H,7-8H2,1-2H3,(H2,16,17,18,19)
• Isómeros SMILES: CC1=CC(=NC(=N1)/N=C(\N)/N2CCC3=CC=CC=C32)C
• CAS alternativo: 664371-35-1
• PubChem CID: 9567958

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Pyrimidines and pyrimidine derivatives Benzenoids Heteroaromatic compounds Guanidines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Benzenoid - Pyrimidine - Heteroaromatic compound - Guanidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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: 267.330 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 267.148 Da
• Monoisotopic Mass: 267.148 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 359.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1