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

C11H15F3N4O2S — CID 106776642

IUPACtert-butyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1cc(NN)nc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O2S/c1-10(2,3)20-8(19)5-21-7-4-6(18-15)16-9(17-7)11(12,13)14/h4H,5,15H2,1-3H3,(H,16,17,18)
InChIKeyQTGATCCXKVEDNF-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.21
Rot. Bonds4

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

tert-butyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (PubChem CID 106776642) has the molecular formula C11H15F3N4O2S and a molecular weight of 324.33 g/mol. Its IUPAC name is tert-butyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
PubChem CID106776642
Molecular FormulaC11H15F3N4O2S
Molecular Weight324.33 g/mol
Exact Mass324.09
IUPAC Nametert-butyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1cc(NN)nc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O2S/c1-10(2,3)20-8(19)5-21-7-4-6(18-15)16-9(17-7)11(12,13)14/h4H,5,15H2,1-3H3,(H,16,17,18)
InChIKeyQTGATCCXKVEDNF-UHFFFAOYSA-N
XLogP2.21
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (CID 106776642) is tert-butyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is CC(C)(C)OC(=O)CSc1cc(NN)nc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is QTGATCCXKVEDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2S/c1-10(2,3)20-8(19)5-21-7-4-6(18-15)16-9(17-7)11(12,13)14/h4H,5,15H2,1-3H3,(H,16,17,18).
What are the key properties of tert-butyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
tert-butyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 324.33 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 106776642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).