ethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate

C13H21N3O2S — CID 55249873

IUPACethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate
SMILESCCOC(=O)C(C)(CCCSc1cnccn1)NC
InChIInChI=1S/C13H21N3O2S/c1-4-18-12(17)13(2,14-3)6-5-9-19-11-10-15-7-8-16-11/h7-8,10,14H,4-6,9H2,1-3H3
InChIKeyCIHJRRUCNIYSJL-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.89
Rot. Bonds8

About ethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate

ethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate (PubChem CID 55249873) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is ethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate
PubChem CID55249873
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Nameethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate
SMILESCCOC(=O)C(C)(CCCSc1cnccn1)NC
InChIInChI=1S/C13H21N3O2S/c1-4-18-12(17)13(2,14-3)6-5-9-19-11-10-15-7-8-16-11/h7-8,10,14H,4-6,9H2,1-3H3
InChIKeyCIHJRRUCNIYSJL-UHFFFAOYSA-N
XLogP1.89
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate?
The IUPAC name of ethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate (CID 55249873) is ethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate.
What is the SMILES notation for ethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate?
The canonical SMILES for ethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate is CCOC(=O)C(C)(CCCSc1cnccn1)NC.
What is the InChIKey of ethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate?
The InChIKey is CIHJRRUCNIYSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-18-12(17)13(2,14-3)6-5-9-19-11-10-15-7-8-16-11/h7-8,10,14H,4-6,9H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate?
ethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate has a molecular weight of 283.40 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate is sourced from PubChem (CID 55249873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).