(2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol

C13H23N3O2S — CID 99815819

IUPAC(2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol
SMILESCS[C@@H](CO)[C@H](C)Nc1cncc(OCC(C)C)n1
InChIInChI=1S/C13H23N3O2S/c1-9(2)8-18-13-6-14-5-12(16-13)15-10(3)11(7-17)19-4/h5-6,9-11,17H,7-8H2,1-4H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyQBJBMBGKCSXUHL-QWRGUYRKSA-N
MW285.41 g/mol
LogP2.04
Rot. Bonds8

About (2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol

(2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol (PubChem CID 99815819) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is (2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name(2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol
PubChem CID99815819
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name(2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol
SMILESCS[C@@H](CO)[C@H](C)Nc1cncc(OCC(C)C)n1
InChIInChI=1S/C13H23N3O2S/c1-9(2)8-18-13-6-14-5-12(16-13)15-10(3)11(7-17)19-4/h5-6,9-11,17H,7-8H2,1-4H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyQBJBMBGKCSXUHL-QWRGUYRKSA-N
XLogP2.04
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of (2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol (CID 99815819) is (2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for (2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for (2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol is CS[C@@H](CO)[C@H](C)Nc1cncc(OCC(C)C)n1.
What is the InChIKey of (2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is QBJBMBGKCSXUHL-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-9(2)8-18-13-6-14-5-12(16-13)15-10(3)11(7-17)19-4/h5-6,9-11,17H,7-8H2,1-4H3,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of (2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol?
(2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 285.41 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 99815819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).