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

C8H9F3N4O2S — CID 106776567

IUPACmethyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCOC(=O)CSc1cc(NN)nc(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N4O2S/c1-17-6(16)3-18-5-2-4(15-12)13-7(14-5)8(9,10)11/h2H,3,12H2,1H3,(H,13,14,15)
InChIKeyIBIRRCAQLRWUQO-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.05
Rot. Bonds4

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

methyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (PubChem CID 106776567) has the molecular formula C8H9F3N4O2S and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
PubChem CID106776567
Molecular FormulaC8H9F3N4O2S
Molecular Weight282.25 g/mol
Exact Mass282.04
IUPAC Namemethyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCOC(=O)CSc1cc(NN)nc(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N4O2S/c1-17-6(16)3-18-5-2-4(15-12)13-7(14-5)8(9,10)11/h2H,3,12H2,1H3,(H,13,14,15)
InChIKeyIBIRRCAQLRWUQO-UHFFFAOYSA-N
XLogP1.05
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.05
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 methyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (CID 106776567) is methyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is COC(=O)CSc1cc(NN)nc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is IBIRRCAQLRWUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2S/c1-17-6(16)3-18-5-2-4(15-12)13-7(14-5)8(9,10)11/h2H,3,12H2,1H3,(H,13,14,15).
What are the key properties of methyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
methyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 282.25 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 106776567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).