tert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate

C11H15BrN2O4S — CID 170789936

IUPACtert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate
SMILESCS(=O)c1ncc(Br)c(=O)n1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H15BrN2O4S/c1-11(2,3)18-8(15)6-14-9(16)7(12)5-13-10(14)19(4)17/h5H,6H2,1-4H3
InChIKeyVBOQVYBBCYURPO-UHFFFAOYSA-N
MW351.22 g/mol
LogP1.08
Rot. Bonds3

About tert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate

tert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate (PubChem CID 170789936) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate
PubChem CID170789936
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Nametert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate
SMILESCS(=O)c1ncc(Br)c(=O)n1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H15BrN2O4S/c1-11(2,3)18-8(15)6-14-9(16)7(12)5-13-10(14)19(4)17/h5H,6H2,1-4H3
InChIKeyVBOQVYBBCYURPO-UHFFFAOYSA-N
XLogP1.08
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate
CID 170789098
tert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate
CID 11187859
tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate
CID 11339734
tert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate
CID 116662742
tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate
CID 164901865
tert-butyl 2-(2-bromoimidazol-1-yl)acetate
CID 155977843
tert-butyl 2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate
CID 118998095
methyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpropanoate
CID 79629671
tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate
CID 121245841
tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate
CID 133061246
tert-butyl 2-[3-(6-chloropyrimidin-4-yl)-2-oxobenzimidazol-1-yl]acetate
CID 86607781
tert-butyl 2-(6-bromopyrrolo[3,2-b]pyridin-1-yl)acetate
CID 138986127

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of tert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate (CID 170789936) is tert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate is CS(=O)c1ncc(Br)c(=O)n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate?
The InChIKey is VBOQVYBBCYURPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c1-11(2,3)18-8(15)6-14-9(16)7(12)5-13-10(14)19(4)17/h5H,6H2,1-4H3.
What are the key properties of tert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate?
tert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate has a molecular weight of 351.22 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 170789936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).