3,4-Dimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylic acid propan-2-yl ester , CAS No.300383-47-5

CAS: 300383-47-5 Cat. No.: D974089 Molecular Weight: 304.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(NC(=S)N1C)C2=CC=CC=C2)C(=O)OC(C)C
• IUPAC Name: propan-2-yl 3,4-dimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• InChIKey: RLSOWXJJZQEWFN-UHFFFAOYSA-N
• INCHI: 1S/C16H20N2O2S/c1-10(2)20-15(19)13-11(3)18(4)16(21)17-14(13)12-8-6-5-7-9-12/h5-10,14H,1-4H3,(H,17,21)
• Molecular Weight: 304.400

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: Pyrimidinethiones 2-Thiopyrimidines Benzene and substituted derivatives Vinylogous amides Enoate esters Thioureas Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine carboxylic acid derivative - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Monocyclic benzene moiety - Benzenoid - Enoate ester - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Thiourea - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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: 304.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 304.125 Da
• Monoisotopic Mass: 304.125 Da
• Topological Polar Surface Area: 73.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 453.000
• 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