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

C10H13BrN2O4S — CID 141498875

IUPACmethyl 2-[5-bromo-3-(2-methylsulfanylethyl)-2,4-dioxopyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1cc(Br)c(=O)n(CCSC)c1=O
InChIInChI=1S/C10H13BrN2O4S/c1-17-8(14)6-12-5-7(11)9(15)13(10(12)16)3-4-18-2/h5H,3-4,6H2,1-2H3
InChIKeyWFPVIAXTPWINKU-UHFFFAOYSA-N
MW337.20 g/mol
LogP0.31
Rot. Bonds5

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

methyl 2-[5-bromo-3-(2-methylsulfanylethyl)-2,4-dioxopyrimidin-1-yl]acetate (PubChem CID 141498875) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is methyl 2-[5-bromo-3-(2-methylsulfanylethyl)-2,4-dioxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-3-(2-methylsulfanylethyl)-2,4-dioxopyrimidin-1-yl]acetate
PubChem CID141498875
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Namemethyl 2-[5-bromo-3-(2-methylsulfanylethyl)-2,4-dioxopyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1cc(Br)c(=O)n(CCSC)c1=O
InChIInChI=1S/C10H13BrN2O4S/c1-17-8(14)6-12-5-7(11)9(15)13(10(12)16)3-4-18-2/h5H,3-4,6H2,1-2H3
InChIKeyWFPVIAXTPWINKU-UHFFFAOYSA-N
XLogP0.31
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-3-(2-methylsulfanylethyl)-2,4-dioxopyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-3-(2-methylsulfanylethyl)-2,4-dioxopyrimidin-1-yl]acetate (CID 141498875) is methyl 2-[5-bromo-3-(2-methylsulfanylethyl)-2,4-dioxopyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-3-(2-methylsulfanylethyl)-2,4-dioxopyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-3-(2-methylsulfanylethyl)-2,4-dioxopyrimidin-1-yl]acetate is COC(=O)Cn1cc(Br)c(=O)n(CCSC)c1=O.
What is the InChIKey of methyl 2-[5-bromo-3-(2-methylsulfanylethyl)-2,4-dioxopyrimidin-1-yl]acetate?
The InChIKey is WFPVIAXTPWINKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c1-17-8(14)6-12-5-7(11)9(15)13(10(12)16)3-4-18-2/h5H,3-4,6H2,1-2H3.
What are the key properties of methyl 2-[5-bromo-3-(2-methylsulfanylethyl)-2,4-dioxopyrimidin-1-yl]acetate?
methyl 2-[5-bromo-3-(2-methylsulfanylethyl)-2,4-dioxopyrimidin-1-yl]acetate has a molecular weight of 337.20 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-3-(2-methylsulfanylethyl)-2,4-dioxopyrimidin-1-yl]acetate is sourced from PubChem (CID 141498875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).