5-[3-(Diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine , CAS No.1443253-20-0

CAS: 1443253-20-0 Cat. No.: D1239748 Molecular Weight: 407.6

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCCCCCCCN1C=C(C2=C1C=CC(=C2)C3=CN=C(N=C3)N)CN(CC)CC
• IUPAC Name: 5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine
• InChIKey: HKAUEDVXIIXVGY-UHFFFAOYSA-N
• INCHI: 1S/C25H37N5/c1-4-7-8-9-10-11-14-30-19-22(18-29(5-2)6-3)23-15-20(12-13-24(23)30)21-16-27-25(26)28-17-21/h12-13,15-17,19H,4-11,14,18H2,1-3H3,(H2,26,27,28)
• Molecular Weight: 407.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: N-alkylindoles 3-alkylindoles Aralkylamines Aminopyrimidines and derivatives Substituted pyrroles Benzenoids Heteroaromatic compounds Trialkylamines Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylpyrimidine - N-alkylindole - 3-alkylindole - Indole - Indole or derivatives - Aminopyrimidine - Aralkylamine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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: 407.600 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 407.305 Da
• Monoisotopic Mass: 407.305 Da
• Topological Polar Surface Area: 60.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 460.000
• 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