4-(2,3-dimethoxyphenyl)-6-methyl-2-thioxo-N-(o-tolyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide , CAS No.312735-11-8

CAS: 312735-11-8 Cat. No.: D949174 Peso molecular: 397.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=CC=C1NC(=O)C2=C(NC(=S)NC2C3=C(C(=CC=C3)OC)OC)C
• IUPAC Name: 4-(2,3-dimethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• InChIKey: DFASWZVUVRUZGJ-UHFFFAOYSA-N
• INCHI: 1S/C21H23N3O3S/c1-12-8-5-6-10-15(12)23-20(25)17-13(2)22-21(28)24-18(17)14-9-7-11-16(26-3)19(14)27-4/h5-11,18H,1-4H3,(H,23,25)(H2,22,24,28)
• Peso molecular: 397.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Anilides Anisoles N-arylamides Phenoxy compounds 2-Thiopyrimidines Alkyl aryl ethers Toluenes Pyrimidinethiones Hydropyrimidines Vinylogous amides Thioureas Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Anilide - Phenoxy compound - Anisole - Phenol ether - N-arylamide - Alkyl aryl ether - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Toluene - Hydropyrimidine - 1,2,3,4-tetrahydropyrimidine - Pyrimidine - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Thiourea - Azacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 397.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 397.146 Da
• Monoisotopic Mass: 397.146 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 624.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1