methyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate

C11H16N2O6S — CID 141498865

IUPACmethyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1cc(C)c(=O)n(CCS(C)(=O)=O)c1=O
InChIInChI=1S/C11H16N2O6S/c1-8-6-12(7-9(14)19-2)11(16)13(10(8)15)4-5-20(3,17)18/h6H,4-5,7H2,1-3H3
InChIKeyVPYKDDPKUPSALX-UHFFFAOYSA-N
MW304.32 g/mol
LogP-1.46
Rot. Bonds5

About methyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate

methyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate (PubChem CID 141498865) has the molecular formula C11H16N2O6S and a molecular weight of 304.32 g/mol. Its IUPAC name is methyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate
PubChem CID141498865
Molecular FormulaC11H16N2O6S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Namemethyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1cc(C)c(=O)n(CCS(C)(=O)=O)c1=O
InChIInChI=1S/C11H16N2O6S/c1-8-6-12(7-9(14)19-2)11(16)13(10(8)15)4-5-20(3,17)18/h6H,4-5,7H2,1-3H3
InChIKeyVPYKDDPKUPSALX-UHFFFAOYSA-N
XLogP-1.46
TPSA104.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate (CID 141498865) is methyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate is COC(=O)Cn1cc(C)c(=O)n(CCS(C)(=O)=O)c1=O.
What is the InChIKey of methyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate?
The InChIKey is VPYKDDPKUPSALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S/c1-8-6-12(7-9(14)19-2)11(16)13(10(8)15)4-5-20(3,17)18/h6H,4-5,7H2,1-3H3.
What are the key properties of methyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate?
methyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate has a molecular weight of 304.32 g/mol, XLogP of -1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate is sourced from PubChem (CID 141498865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).