3-((2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy)methyl)-N,N-dimethylbenzamide , CAS No.C667894

CAS: C667894 Cat. No.: C667894 Peso molecular: 428.9

Synonyms

Baker's Antifolante | 3-((2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy)methyl)-N,N-dimethylbenzamide | 3-{[2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl}-N,N-dimethylbenzamide | Neuro_000073 | DTXSID9086

Storage

Room temperature

Specifications

Sinónimos

Baker's Antifolante | 3-((2-Chloro-4-(4, 6-diamino-2, 2-dimethyl-1, 3, 5-triazin-1(2H)-yl)phenoxy)methyl)-N, N-dimethylbenzamide | 3-{[2-Chloro-4-(4, 6-diamino-2, 2-dimethyl-1, 3, 5-triazin-1(2H)-yl)phenoxy]methyl}-N, N-dimethylbenzamide | Neuro_000073 | DTXSID9086

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 1.9

Nombres e identificadores

• Sonrisas canónicas: CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC(=CC=C3)C(=O)N(C)C)Cl)N)N)C
• IUPAC Name: 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]-N,N-dimethylbenzamide
• InChIKey: WJHBDAIAIDOONY-UHFFFAOYSA-N
• INCHI: 1S/C21H25ClN6O2/c1-21(2)26-19(23)25-20(24)28(21)15-8-9-17(16(22)11-15)30-12-13-6-5-7-14(10-13)18(29)27(3)4/h5-11H,12H2,1-4H3,(H4,23,24,25,26)
• Isómeros SMILES: CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC(=CC=C3)C(=O)N(C)C)Cl)N)N)C
• Peso molecular: 428.9
• Reaxy-Rn: 4026087
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4026087&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Aminotriazines Chlorobenzenes 1,3,5-triazines Aryl chlorides Tertiary carboxylic acid amides Guanidines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidamides Hydrocarbon derivatives Imines Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Aminotriazine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 1,3,5-triazine - Triazine - Tertiary carboxylic acid amide - Carboxamide group - Guanidine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Ether - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Imine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene 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

Objetivos asociados (humanos)

DHFR Tclin Dihydrofolate reductase (1 Activities)

Discover Target: DHFR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

DHFR Tclin Dihydrofolate reductase (3072 Activities)

Discover Target: DHFR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 428.900 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 428.173 Da
• Monoisotopic Mass: 428.173 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 695.000
• 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