methyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate

C13H21N3O2S — CID 63381208

IUPACmethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate
SMILESCOC(=O)C(C)(CCSc1cnccn1)NC(C)C
InChIInChI=1S/C13H21N3O2S/c1-10(2)16-13(3,12(17)18-4)5-8-19-11-9-14-6-7-15-11/h6-7,9-10,16H,5,8H2,1-4H3
InChIKeyAXNUIANCIFTMHF-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.89
Rot. Bonds7

About methyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate

methyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate (PubChem CID 63381208) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is methyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate
PubChem CID63381208
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Namemethyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate
SMILESCOC(=O)C(C)(CCSc1cnccn1)NC(C)C
InChIInChI=1S/C13H21N3O2S/c1-10(2)16-13(3,12(17)18-4)5-8-19-11-9-14-6-7-15-11/h6-7,9-10,16H,5,8H2,1-4H3
InChIKeyAXNUIANCIFTMHF-UHFFFAOYSA-N
XLogP1.89
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate?
The IUPAC name of methyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate (CID 63381208) is methyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate.
What is the SMILES notation for methyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate?
The canonical SMILES for methyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate is COC(=O)C(C)(CCSc1cnccn1)NC(C)C.
What is the InChIKey of methyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate?
The InChIKey is AXNUIANCIFTMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10(2)16-13(3,12(17)18-4)5-8-19-11-9-14-6-7-15-11/h6-7,9-10,16H,5,8H2,1-4H3.
What are the key properties of methyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate?
methyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate has a molecular weight of 283.40 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylbutanoate is sourced from PubChem (CID 63381208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).