tert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate

C12H20F3N3O2S — CID 106430845

IUPACtert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NCCSC(F)(F)F)C1
InChIInChI=1S/C12H20F3N3O2S/c1-11(2,3)20-10(19)18-6-4-16-9(8-18)17-5-7-21-12(13,14)15/h4-8H2,1-3H3,(H,16,17)
InChIKeyDGLSXQJTWIVRTC-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate

tert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 106430845) has the molecular formula C12H20F3N3O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is tert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID106430845
Molecular FormulaC12H20F3N3O2S
Molecular Weight327.37 g/mol
Exact Mass327.12
IUPAC Nametert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NCCSC(F)(F)F)C1
InChIInChI=1S/C12H20F3N3O2S/c1-11(2,3)20-10(19)18-6-4-16-9(8-18)17-5-7-21-12(13,14)15/h4-8H2,1-3H3,(H,16,17)
InChIKeyDGLSXQJTWIVRTC-UHFFFAOYSA-N
XLogP2.48
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398336
tert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398284
tert-butyl 6-[(3-ethoxy-3-oxopropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398095
tert-butyl 6-(2-cyclopentyloxyethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398163
tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398347
tert-butyl 6-(2-phenoxyethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398068
tert-butyl 6-(propan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397846
tert-butyl 6-(2-thiophen-3-ylethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398032
tert-butyl 6-[2-(1H-imidazol-5-yl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398223
tert-butyl 6-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;ethane
CID 145066707
tert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398267
tert-butyl 6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106048380

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 106430845) is tert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate is CC(C)(C)OC(=O)N1CCN=C(NCCSC(F)(F)F)C1.
What is the InChIKey of tert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is DGLSXQJTWIVRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2S/c1-11(2,3)20-10(19)18-6-4-16-9(8-18)17-5-7-21-12(13,14)15/h4-8H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 327.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(trifluoromethylsulfanyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 106430845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).