[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate

C13H12N2O4S — CID 46905025

IUPAC[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate
SMILESCC(=O)Oc1coc(CSc2nccc(C)n2)cc1=O
InChIInChI=1S/C13H12N2O4S/c1-8-3-4-14-13(15-8)20-7-10-5-11(17)12(6-18-10)19-9(2)16/h3-6H,7H2,1-2H3
InChIKeyRGCQEGPWMROZLF-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.96
Rot. Bonds4

About [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate

[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate (PubChem CID 46905025) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate.

Molecular Properties

Compound Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate
PubChem CID46905025
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate
SMILESCC(=O)Oc1coc(CSc2nccc(C)n2)cc1=O
InChIInChI=1S/C13H12N2O4S/c1-8-3-4-14-13(15-8)20-7-10-5-11(17)12(6-18-10)19-9(2)16/h3-6H,7H2,1-2H3
InChIKeyRGCQEGPWMROZLF-UHFFFAOYSA-N
XLogP1.96
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate?
The IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate (CID 46905025) is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate.
What is the SMILES notation for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate?
The canonical SMILES for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate is CC(=O)Oc1coc(CSc2nccc(C)n2)cc1=O.
What is the InChIKey of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate?
The InChIKey is RGCQEGPWMROZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-8-3-4-14-13(15-8)20-7-10-5-11(17)12(6-18-10)19-9(2)16/h3-6H,7H2,1-2H3.
What are the key properties of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate?
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate has a molecular weight of 292.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate is sourced from PubChem (CID 46905025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).