O-[6-(Methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl] O,O-dimethyl phosphorothioate

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Basic information

CAS: 261959-20-0
Standard SMILES: COCc1cc(OP(=S)(OC)OC)nc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: VALQXUCACZQTJR-UHFFFAOYSA-N
Molecular formula: C15H16F3N2O4PS
Average molar mass: 408.3 g/mol
Monoisotopic mass: 408.05204965

Names & identifiers

Preferred name: O-[6-(Methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl] O,O-dimethyl phosphorothioate
IUPAC: dimethoxy-[6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-sulfanylidene-λ5-phosphane

Names & synonyms

261959-20-0O-[6-(Methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl] O,O-dimethyl phosphorothioateO-(6-(Methoxymethyl)-2-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl) O,O-dimethyl phosphorothioateRefChem:366297O-{6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl} O,O-dimethyl phosphothioateO-(6-(Methoxymethyl)-2-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl) O,O-dimethyl thiophosphatePhosphorothioic acid, O-[6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl] O,O-dimethyl esterVALQXUCACZQTJR-UHFFFAOYSA-NDTXSID001117460dimethoxy-[6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-sulfanylidene-lambda5-phosphaneo-(6-(Methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl) O,O-dimethyl thiophosphate #O-{6-(Methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl} O,O-dimethyl phosphorothioate

Database identifiers

CAS: 261959-20-0
PubChem CID: 580583
DTXSID: DTXSID001117460

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 94.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 10
Rotatable bonds: 7
Heavy atoms: 26
Formal charge: 0
Complexity: 484

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