tert-butyl 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate

C11H14F3N3O2S — CID 106775303

IUPACtert-butyl 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1cc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2S/c1-10(2,3)19-8(18)5-20-7-4-6(15)16-9(17-7)11(12,13)14/h4H,5H2,1-3H3,(H2,15,16,17)
InChIKeyKZKCOENJJPIZIE-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate

tert-butyl 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (PubChem CID 106775303) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is tert-butyl 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
PubChem CID106775303
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Nametert-butyl 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1cc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2S/c1-10(2,3)19-8(18)5-20-7-4-6(15)16-9(17-7)11(12,13)14/h4H,5H2,1-3H3,(H2,15,16,17)
InChIKeyKZKCOENJJPIZIE-UHFFFAOYSA-N
XLogP2.51
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (CID 106775303) is tert-butyl 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is CC(C)(C)OC(=O)CSc1cc(N)nc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is KZKCOENJJPIZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-10(2,3)19-8(18)5-20-7-4-6(15)16-9(17-7)11(12,13)14/h4H,5H2,1-3H3,(H2,15,16,17).
What are the key properties of tert-butyl 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
tert-butyl 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 309.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 106775303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).