tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate

C11H16FN3O2S — CID 116688351

IUPACtert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate
SMILESCNc1ncc(F)c(SCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C11H16FN3O2S/c1-11(2,3)17-8(16)6-18-9-7(12)5-14-10(13-4)15-9/h5H,6H2,1-4H3,(H,13,14,15)
InChIKeyNBPMENKQNMBFSG-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.09
Rot. Bonds4

About tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate

tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate (PubChem CID 116688351) has the molecular formula C11H16FN3O2S and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate
PubChem CID116688351
Molecular FormulaC11H16FN3O2S
Molecular Weight273.33 g/mol
Exact Mass273.09
IUPAC Nametert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate
SMILESCNc1ncc(F)c(SCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C11H16FN3O2S/c1-11(2,3)17-8(16)6-18-9-7(12)5-14-10(13-4)15-9/h5H,6H2,1-4H3,(H,13,14,15)
InChIKeyNBPMENKQNMBFSG-UHFFFAOYSA-N
XLogP2.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate (CID 116688351) is tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate is CNc1ncc(F)c(SCC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is NBPMENKQNMBFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2S/c1-11(2,3)17-8(16)6-18-9-7(12)5-14-10(13-4)15-9/h5H,6H2,1-4H3,(H,13,14,15).
What are the key properties of tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate?
tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 273.33 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 116688351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).