Propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate , CAS No.313243-27-5

CAS: 313243-27-5 Cat. No.: P949260 Molecular Weight: 334.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=CC(=C1)C2C(=C(NC(=O)N2)C)C(=O)OC(C)C)O
• IUPAC Name: propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• InChIKey: DZWDHQRLTLIANX-UHFFFAOYSA-N
• INCHI: 1S/C17H22N2O5/c1-5-23-13-8-11(6-7-12(13)20)15-14(16(21)24-9(2)3)10(4)18-17(22)19-15/h6-9,15,20H,5H2,1-4H3,(H2,18,19,22)
• Molecular Weight: 334.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Hydropyrimidines
          • Level6 Hydropyrimidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Hydropyrimidines
• Direct Parent: Hydropyrimidine carboxylic acids and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Pyrimidones Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Vinylogous amides Enoate esters Ureas Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine carboxylic acid derivative - Phenoxy compound - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Pyrimidone - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Urea - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydropyrimidine carboxylic acids and derivatives. These are compounds containing a hydrogenated pyrimidine ring which bears a carboxylic acid group.
• 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: 334.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 334.153 Da
• Monoisotopic Mass: 334.153 Da
• Topological Polar Surface Area: 96.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 517.000
• 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