[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(trifluoromethyl)benzoate

C18H11F3N2O4S — CID 7217950

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(trifluoromethyl)benzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11F3N2O4S/c19-18(20,21)12-4-2-11(3-5-12)16(25)27-15-9-26-13(8-14(15)24)10-28-17-22-6-1-7-23-17/h1-9H,10H2
InChIKeyKFSRJVDTWFNXLH-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.96
Rot. Bonds5

About [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(trifluoromethyl)benzoate

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(trifluoromethyl)benzoate (PubChem CID 7217950) has the molecular formula C18H11F3N2O4S and a molecular weight of 408.36 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(trifluoromethyl)benzoate
PubChem CID7217950
Molecular FormulaC18H11F3N2O4S
Molecular Weight408.36 g/mol
Exact Mass408.04
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(trifluoromethyl)benzoate
SMILESO=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11F3N2O4S/c19-18(20,21)12-4-2-11(3-5-12)16(25)27-15-9-26-13(8-14(15)24)10-28-17-22-6-1-7-23-17/h1-9H,10H2
InChIKeyKFSRJVDTWFNXLH-UHFFFAOYSA-N
XLogP3.96
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(trifluoromethyl)benzoate (CID 7217950) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(trifluoromethyl)benzoate is O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is KFSRJVDTWFNXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O4S/c19-18(20,21)12-4-2-11(3-5-12)16(25)27-15-9-26-13(8-14(15)24)10-28-17-22-6-1-7-23-17/h1-9H,10H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(trifluoromethyl)benzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 408.36 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 7217950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).