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

C14H21N3O2S — CID 63381392

IUPACmethyl 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate
SMILESCOC(=O)C(C)(CCCSc1cnccn1)NC1CC1
InChIInChI=1S/C14H21N3O2S/c1-14(13(18)19-2,17-11-4-5-11)6-3-9-20-12-10-15-7-8-16-12/h7-8,10-11,17H,3-6,9H2,1-2H3
InChIKeyOBMJNWKJFQPCDM-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.03
Rot. Bonds8

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

methyl 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate (PubChem CID 63381392) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate
PubChem CID63381392
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Namemethyl 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate
SMILESCOC(=O)C(C)(CCCSc1cnccn1)NC1CC1
InChIInChI=1S/C14H21N3O2S/c1-14(13(18)19-2,17-11-4-5-11)6-3-9-20-12-10-15-7-8-16-12/h7-8,10-11,17H,3-6,9H2,1-2H3
InChIKeyOBMJNWKJFQPCDM-UHFFFAOYSA-N
XLogP2.03
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.03
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-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate (CID 63381392) is methyl 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate is COC(=O)C(C)(CCCSc1cnccn1)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate?
The InChIKey is OBMJNWKJFQPCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-14(13(18)19-2,17-11-4-5-11)6-3-9-20-12-10-15-7-8-16-12/h7-8,10-11,17H,3-6,9H2,1-2H3.
What are the key properties of methyl 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate?
methyl 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate has a molecular weight of 295.41 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate is sourced from PubChem (CID 63381392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).