N1-(2-(Dimethylamino)ethyl)-5-methoxy-N1-methyl-N4-(4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)-2-nitrobenzene-1,4-diamine - ≥95% , CAS No.1421372-67-9

CAS: 1421372-67-9 Cat. No.: N587200 Molecular Weight: 475.54

GRADE & PURITY ≥95%

Synonyms

A885231 | AMY5294 | N1-[2-(Dimethylamino)ethyl]-5-methoxy-N1-methyl-N4-[4-(1-methyl-3-indolyl)-2-pyrimidinyl]-2-nitro-1,4-benzenediamine | DTXSID401104998 | PKEPAQKEINNCAB-UHFFFAOYSA-N | 1,4-Benzenediamine, N1-[2-(dimethylamino)ethyl]-5-methoxy-N1-methyl-

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

A885231 | AMY5294 | N1-[2-(Dimethylamino)ethyl]-5-methoxy-N1-methyl-N4-[4-(1-methyl-3-indolyl)-2-pyrimidinyl]-2-nitro-1, 4-benzenediamine | DTXSID401104998 | PKEPAQKEINNCAB-UHFFFAOYSA-N | 1, 4-Benzenediamine, N1-[2-(dimethylamino)ethyl]-5-methoxy-N1-methyl-

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=CC(=C(C=C4OC)N(C)CCN(C)C)[N+](=O)[O-]
• IUPAC Name: 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
• InChIKey: PKEPAQKEINNCAB-UHFFFAOYSA-N
• INCHI: 1S/C25H29N7O3/c1-29(2)12-13-30(3)22-15-24(35-5)20(14-23(22)32(33)34)28-25-26-11-10-19(27-25)18-16-31(4)21-9-7-6-8-17(18)21/h6-11,14-16H,12-13H2,1-5H3,(H,26,27,28)
• Isomeric SMILES: CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=CC(=C(C=C4OC)N(C)CCN(C)C)[N+](=O)[O-]
• Molecular Weight: 475.54
• Reaxy-Rn: 23334328
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23334328&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: N-alkylindoles Aminophenyl ethers Indoles Methoxyanilines Anisoles Dialkylarylamines Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Aminopyrimidines and derivatives N-methylpyrroles Heteroaromatic compounds Trialkylamines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic zwitterions Hydrocarbon derivatives Organic oxides Organic salts
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitrophenyl ether - N-alkylindole - Methoxyaniline - Indole or derivatives - Aminophenyl ether - Indole - Tertiary aliphatic/aromatic amine - Phenol ether - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Alkyl aryl ether - Aminopyrimidine - Substituted pyrrole - N-methylpyrrole - Pyrimidine - Pyrrole - Heteroaromatic compound - Tertiary aliphatic amine - Organic nitro compound - Tertiary amine - C-nitro compound - Ether - Azacycle - Organoheterocyclic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Organic oxygen compound - Amine - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 475.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 475.233 Da
• Monoisotopic Mass: 475.233 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 692.000
• 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