tert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate

C14H15BrN2O3S — CID 11187859

IUPACtert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(-c2cccs2)ncc(Br)c1=O
InChIInChI=1S/C14H15BrN2O3S/c1-14(2,3)20-11(18)8-17-12(10-5-4-6-21-10)16-7-9(15)13(17)19/h4-7H,8H2,1-3H3
InChIKeyPNKYSCMBOUKGSX-UHFFFAOYSA-N
MW371.26 g/mol
LogP3.08
Rot. Bonds3

About tert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate

tert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate (PubChem CID 11187859) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate
PubChem CID11187859
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Nametert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(-c2cccs2)ncc(Br)c1=O
InChIInChI=1S/C14H15BrN2O3S/c1-14(2,3)20-11(18)8-17-12(10-5-4-6-21-10)16-7-9(15)13(17)19/h4-7H,8H2,1-3H3
InChIKeyPNKYSCMBOUKGSX-UHFFFAOYSA-N
XLogP3.08
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate?
The IUPAC name of tert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate (CID 11187859) is tert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate is CC(C)(C)OC(=O)Cn1c(-c2cccs2)ncc(Br)c1=O.
What is the InChIKey of tert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate?
The InChIKey is PNKYSCMBOUKGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-14(2,3)20-11(18)8-17-12(10-5-4-6-21-10)16-7-9(15)13(17)19/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate?
tert-butyl 2-(5-bromo-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate has a molecular weight of 371.26 g/mol, XLogP of 3.08, 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-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetate is sourced from PubChem (CID 11187859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).