N-5-(4-bromophenyl)-6-(2-hydroxyethoxy)-4-pyrimidinyl-N'-propylsulfamide - ≥98% , CAS No.1393813-43-8

CAS: 1393813-43-8 Cat. No.: N190818 Molecular Weight: 431.3

GRADE & PURITY ≥98%

Synonyms

X1N5CSC3MV | N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)-4-pyrimidinyl]-N'-propylsulfamide | SCHEMBL12973800 | AMY39956 | 2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol | FT-0699561 | SulfaMide,N-[5-(4-broMophenyl)-6-(2-hydroxyethoxy)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

X1N5CSC3MV | N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)-4-pyrimidinyl]-N'-propylsulfamide | SCHEMBL12973800 | AMY39956 | 2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol | FT-0699561 | SulfaMide, N-[5-(4-broMophenyl)-6-(2-hydroxyethoxy)

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCO)C2=CC=C(C=C2)Br
• IUPAC Name: 2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol
• InChIKey: MKPBJHFHEQSWAH-UHFFFAOYSA-N
• INCHI: 1S/C15H19BrN4O4S/c1-2-7-19-25(22,23)20-14-13(11-3-5-12(16)6-4-11)15(18-10-17-14)24-9-8-21/h3-6,10,19,21H,2,7-9H2,1H3,(H,17,18,20)
• Isomeric SMILES: CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCO)C2=CC=C(C=C2)Br
• Molecular Weight: 431.3
• Reaxy-Rn: 22931264
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22931264&ln=

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: Bromobenzenes Alkyl aryl ethers Sulfuric acid diamides Imidolactams Aryl bromides Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylpyrimidine - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Sulfuric acid diamide - Benzenoid - Imidolactam - Organic sulfuric acid or derivatives - Heteroaromatic compound - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Alcohol - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organic nitrogen compound - Aromatic heteromonocyclic 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: 431.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 430.031 Da
• Monoisotopic Mass: 430.031 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 482.000
• 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