[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(4-fluorophenyl)acetate

C18H13FN2O4S — CID 7217995

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(4-fluorophenyl)acetate
SMILESO=C(Cc1ccc(F)cc1)Oc1coc(CSc2ncccn2)cc1=O
InChIInChI=1S/C18H13FN2O4S/c19-13-4-2-12(3-5-13)8-17(23)25-16-10-24-14(9-15(16)22)11-26-18-20-6-1-7-21-18/h1-7,9-10H,8,11H2
InChIKeyNXYOXMARPMORNV-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.01
Rot. Bonds6

About [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(4-fluorophenyl)acetate

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(4-fluorophenyl)acetate (PubChem CID 7217995) has the molecular formula C18H13FN2O4S and a molecular weight of 372.38 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(4-fluorophenyl)acetate
PubChem CID7217995
Molecular FormulaC18H13FN2O4S
Molecular Weight372.38 g/mol
Exact Mass372.06
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(4-fluorophenyl)acetate
SMILESO=C(Cc1ccc(F)cc1)Oc1coc(CSc2ncccn2)cc1=O
InChIInChI=1S/C18H13FN2O4S/c19-13-4-2-12(3-5-13)8-17(23)25-16-10-24-14(9-15(16)22)11-26-18-20-6-1-7-21-18/h1-7,9-10H,8,11H2
InChIKeyNXYOXMARPMORNV-UHFFFAOYSA-N
XLogP3.01
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.01
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] 2-(4-fluorophenyl)acetate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(4-fluorophenyl)acetate (CID 7217995) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(4-fluorophenyl)acetate is O=C(Cc1ccc(F)cc1)Oc1coc(CSc2ncccn2)cc1=O.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(4-fluorophenyl)acetate?
The InChIKey is NXYOXMARPMORNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4S/c19-13-4-2-12(3-5-13)8-17(23)25-16-10-24-14(9-15(16)22)11-26-18-20-6-1-7-21-18/h1-7,9-10H,8,11H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(4-fluorophenyl)acetate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(4-fluorophenyl)acetate has a molecular weight of 372.38 g/mol, XLogP of 3.01, 6 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] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 7217995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).