Ethyl 2-methylsulfanyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

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Basic information

CAS: 82636-24-6
Standard SMILES: CCOC(=O)c1cnc(SC)n(-c2ccccc2C(F)(F)F)c1=O
InChIKey: CAKQYKBOYSCKHA-UHFFFAOYSA-N
Molecular formula: C15H13F3N2O3S
Average molar mass: 358.3 g/mol
Monoisotopic mass: 358.05989794

Names & identifiers

Preferred name: Ethyl 2-methylsulfanyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
IUPAC: ethyl 2-methylsulfanyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

Names & synonyms

82636-24-6NSC321182ethyl 2-methylsulfanyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxylateDTXSID10317858NSC-321182Ethyl 2-(methylsulfanyl)-6-oxo-1-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

Database identifiers

CAS: 82636-24-6
PubChem CID: 331085
DTXSID: DTXSID10317858

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 84.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 24
Formal charge: 0
Complexity: 575

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Compound notes

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