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

C12H19N3O2S — CID 63381203

IUPACmethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate
SMILESCNC(C)(CCCSc1cnccn1)C(=O)OC
InChIInChI=1S/C12H19N3O2S/c1-12(13-2,11(16)17-3)5-4-8-18-10-9-14-6-7-15-10/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyMRCHFQBQJQBLLS-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.50
Rot. Bonds7

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

methyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate (PubChem CID 63381203) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate
PubChem CID63381203
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Namemethyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate
SMILESCNC(C)(CCCSc1cnccn1)C(=O)OC
InChIInChI=1S/C12H19N3O2S/c1-12(13-2,11(16)17-3)5-4-8-18-10-9-14-6-7-15-10/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyMRCHFQBQJQBLLS-UHFFFAOYSA-N
XLogP1.50
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.50
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 methyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate?
The IUPAC name of methyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate (CID 63381203) is methyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate.
What is the SMILES notation for methyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate?
The canonical SMILES for methyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate is CNC(C)(CCCSc1cnccn1)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate?
The InChIKey is MRCHFQBQJQBLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(13-2,11(16)17-3)5-4-8-18-10-9-14-6-7-15-10/h6-7,9,13H,4-5,8H2,1-3H3.
What are the key properties of methyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate?
methyl 2-methyl-2-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate has a molecular weight of 269.37 g/mol, XLogP of 1.50, 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-(methylamino)-5-pyrazin-2-ylsulfanylpentanoate is sourced from PubChem (CID 63381203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).