methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]butanoate

C14H19N3O3Si — CID 89444279

IUPACmethyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]butanoate
SMILESCOC(=O)CCC(=O)Nc1cnc(C#C[Si](C)(C)C)cn1
InChIInChI=1S/C14H19N3O3Si/c1-20-14(19)6-5-13(18)17-12-10-15-11(9-16-12)7-8-21(2,3)4/h9-10H,5-6H2,1-4H3,(H,16,17,18)
InChIKeyXURVQAFESUQLBF-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.60
Rot. Bonds4

About methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]butanoate

methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]butanoate (PubChem CID 89444279) has the molecular formula C14H19N3O3Si and a molecular weight of 305.41 g/mol. Its IUPAC name is methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]butanoate
PubChem CID89444279
Molecular FormulaC14H19N3O3Si
Molecular Weight305.41 g/mol
Exact Mass305.12
IUPAC Namemethyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]butanoate
SMILESCOC(=O)CCC(=O)Nc1cnc(C#C[Si](C)(C)C)cn1
InChIInChI=1S/C14H19N3O3Si/c1-20-14(19)6-5-13(18)17-12-10-15-11(9-16-12)7-8-21(2,3)4/h9-10H,5-6H2,1-4H3,(H,16,17,18)
InChIKeyXURVQAFESUQLBF-UHFFFAOYSA-N
XLogP1.60
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]butanoate?
The IUPAC name of methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]butanoate (CID 89444279) is methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]butanoate is COC(=O)CCC(=O)Nc1cnc(C#C[Si](C)(C)C)cn1.
What is the InChIKey of methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]butanoate?
The InChIKey is XURVQAFESUQLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3Si/c1-20-14(19)6-5-13(18)17-12-10-15-11(9-16-12)7-8-21(2,3)4/h9-10H,5-6H2,1-4H3,(H,16,17,18).
What are the key properties of methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]butanoate?
methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]butanoate has a molecular weight of 305.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]butanoate is sourced from PubChem (CID 89444279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).