N-(6-{[(4-chlorophenyl)sulfanyl]methyl}-2-methyl-4-pyrimidinyl)-N-(2-methoxybenzyl)amine , CAS No.339278-70-5

CAS: 339278-70-5 Cat. No.: N956075 Molecular Weight: 385.92 PubChem CID: 1476645

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NC(=CC(=N1)NCC2=CC=CC=C2OC)CSC3=CC=C(C=C3)Cl
• IUPAC Name: 6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
• InChIKey: BBGKPWLXJBFAPJ-UHFFFAOYSA-N
• INCHI: 1S/C20H20ClN3OS/c1-14-23-17(13-26-18-9-7-16(21)8-10-18)11-20(24-14)22-12-15-5-3-4-6-19(15)25-2/h3-11H,12-13H2,1-2H3,(H,22,23,24)
• Isomeric SMILES: CC1=NC(=CC(=N1)NCC2=CC=CC=C2OC)CSC3=CC=C(C=C3)Cl
• PubChem CID: 1476645
• Molecular Weight: 385.92

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Thiophenol ethers Phenoxy compounds Methoxybenzenes Benzylamines Secondary alkylarylamines Alkyl aryl ethers Alkylarylthioethers Aminopyrimidines and derivatives Chlorobenzenes Imidolactams Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Aryl thioether - Anisole - Benzylamine - Methoxybenzene - Thiophenol ether - Alkyl aryl ether - Aminopyrimidine - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Heteroaromatic compound - Sulfenyl compound - Thioether - Secondary amine - Organoheterocyclic compound - Ether - Azacycle - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 385.900 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 385.102 Da
• Monoisotopic Mass: 385.102 Da
• Topological Polar Surface Area: 72.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 409.000
• 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