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

C18H14N2O4S — CID 7217990

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1coc(CSc2ncccn2)cc1=O
InChIInChI=1S/C18H14N2O4S/c21-15-10-14(12-25-18-19-7-4-8-20-18)23-11-16(15)24-17(22)9-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2
InChIKeyWYHMCRVTEKEPHM-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.87
Rot. Bonds6

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

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate (PubChem CID 7217990) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate
PubChem CID7217990
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1coc(CSc2ncccn2)cc1=O
InChIInChI=1S/C18H14N2O4S/c21-15-10-14(12-25-18-19-7-4-8-20-18)23-11-16(15)24-17(22)9-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2
InChIKeyWYHMCRVTEKEPHM-UHFFFAOYSA-N
XLogP2.87
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.87
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-phenylacetate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate (CID 7217990) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate is O=C(Cc1ccccc1)Oc1coc(CSc2ncccn2)cc1=O.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate?
The InChIKey is WYHMCRVTEKEPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c21-15-10-14(12-25-18-19-7-4-8-20-18)23-11-16(15)24-17(22)9-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-phenylacetate has a molecular weight of 354.39 g/mol, XLogP of 2.87, 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-phenylacetate is sourced from PubChem (CID 7217990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).