Ethyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate , CAS No.292855-70-0

CAS: 292855-70-0 Cat. No.: E1050216 Peso molecular: 320.3 PubChem CID: 2763320

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(NC(=O)NC1C2=C(C=CC(=C2)OC)OC)C
• IUPAC Name: ethyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• InChIKey: WNNAWNQQPWXIOZ-UHFFFAOYSA-N
• INCHI: 1S/C16H20N2O5/c1-5-23-15(19)13-9(2)17-16(20)18-14(13)11-8-10(21-3)6-7-12(11)22-4/h6-8,14H,5H2,1-4H3,(H2,17,18,20)
• Isómeros SMILES: CCOC(=O)C1=C(NC(=O)NC1C2=C(C=CC(=C2)OC)OC)C
• PubChem CID: 2763320
• Peso molecular: 320.3

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: Hydropyrimidine carboxylic acids and derivatives Phenoxy compounds Anisoles Pyrimidones Alkyl aryl ethers Vinylogous amides Enoate esters Ureas Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dimethoxybenzene - P-dimethoxybenzene - Hydropyrimidine carboxylic acid derivative - Anisole - Phenol ether - Phenoxy compound - Alkyl aryl ether - Pyrimidone - Hydropyrimidine - 1,2,3,4-tetrahydropyrimidine - Pyrimidine - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carbonic acid derivative - Urea - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Ether - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Organopnictogen 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: 320.340 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 320.137 Da
• Monoisotopic Mass: 320.137 Da
• Topological Polar Surface Area: 85.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 491.000
• 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