tert-butyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate

C10H13BrN2O3S — CID 114791352

IUPACtert-butyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H13BrN2O3S/c1-10(2,3)16-6(14)4-17-9-7(11)8(15)12-5-13-9/h5H,4H2,1-3H3,(H,12,13,15)
InChIKeyXMZZOOPNAPGUST-UHFFFAOYSA-N
MW321.20 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate

tert-butyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate (PubChem CID 114791352) has the molecular formula C10H13BrN2O3S and a molecular weight of 321.20 g/mol. Its IUPAC name is tert-butyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate
PubChem CID114791352
Molecular FormulaC10H13BrN2O3S
Molecular Weight321.20 g/mol
Exact Mass319.98
IUPAC Nametert-butyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H13BrN2O3S/c1-10(2,3)16-6(14)4-17-9-7(11)8(15)12-5-13-9/h5H,4H2,1-3H3,(H,12,13,15)
InChIKeyXMZZOOPNAPGUST-UHFFFAOYSA-N
XLogP1.97
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate (CID 114791352) is tert-butyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate is CC(C)(C)OC(=O)CSc1nc[nH]c(=O)c1Br.
What is the InChIKey of tert-butyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate?
The InChIKey is XMZZOOPNAPGUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3S/c1-10(2,3)16-6(14)4-17-9-7(11)8(15)12-5-13-9/h5H,4H2,1-3H3,(H,12,13,15).
What are the key properties of tert-butyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate?
tert-butyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate has a molecular weight of 321.20 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate is sourced from PubChem (CID 114791352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).