tert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate

C14H27N3O2S — CID 103398393

IUPACtert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCCSCC(C)NC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H27N3O2S/c1-6-20-10-11(2)16-12-9-17(8-7-15-12)13(18)19-14(3,4)5/h11H,6-10H2,1-5H3,(H,15,16)
InChIKeyPEJTXVFMTKIXTE-UHFFFAOYSA-N
MW301.46 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate

tert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 103398393) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is tert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID103398393
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Nametert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCCSCC(C)NC1=NCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H27N3O2S/c1-6-20-10-11(2)16-12-9-17(8-7-15-12)13(18)19-14(3,4)5/h11H,6-10H2,1-5H3,(H,15,16)
InChIKeyPEJTXVFMTKIXTE-UHFFFAOYSA-N
XLogP2.37
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-(pent-4-en-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398353
tert-butyl 6-(propan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397846
tert-butyl 6-(3-methylpentan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398022
tert-butyl 6-(1-pyrazol-1-ylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398019
tert-butyl 6-(1-methoxybutan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398188
tert-butyl 6-(5-methylhexylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398284
tert-butyl 6-[(2-hydroxy-1-phenylethyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398140
tert-butyl 6-(but-2-ynylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398347
tert-butyl 6-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106388829
tert-butyl 6-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;ethane
CID 145066707
tert-butyl 6-[(3-ethoxy-3-oxopropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398095
tert-butyl 6-(2,2-dimethylheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 103398393) is tert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is CCSCC(C)NC1=NCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is PEJTXVFMTKIXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-6-20-10-11(2)16-12-9-17(8-7-15-12)13(18)19-14(3,4)5/h11H,6-10H2,1-5H3,(H,15,16).
What are the key properties of tert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 301.46 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(1-ethylsulfanylpropan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 103398393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).