3-amino-5-(2,2-difluoroethylamino)-6-(2-trimethylsilylethynyl)pyrazine-2-carboxylic acid

C12H16F2N4O2Si — CID 141341478

IUPAC3-amino-5-(2,2-difluoroethylamino)-6-(2-trimethylsilylethynyl)pyrazine-2-carboxylic acid
SMILESC[Si](C)(C)C#Cc1nc(C(=O)O)c(N)nc1NCC(F)F
InChIInChI=1S/C12H16F2N4O2Si/c1-21(2,3)5-4-7-11(16-6-8(13)14)18-10(15)9(17-7)12(19)20/h8H,6H2,1-3H3,(H,19,20)(H3,15,16,18)
InChIKeyZVOFLOYBVYEHDX-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.66
Rot. Bonds4

About 3-amino-5-(2,2-difluoroethylamino)-6-(2-trimethylsilylethynyl)pyrazine-2-carboxylic acid

3-amino-5-(2,2-difluoroethylamino)-6-(2-trimethylsilylethynyl)pyrazine-2-carboxylic acid (PubChem CID 141341478) has the molecular formula C12H16F2N4O2Si and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-amino-5-(2,2-difluoroethylamino)-6-(2-trimethylsilylethynyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(2,2-difluoroethylamino)-6-(2-trimethylsilylethynyl)pyrazine-2-carboxylic acid
PubChem CID141341478
Molecular FormulaC12H16F2N4O2Si
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name3-amino-5-(2,2-difluoroethylamino)-6-(2-trimethylsilylethynyl)pyrazine-2-carboxylic acid
SMILESC[Si](C)(C)C#Cc1nc(C(=O)O)c(N)nc1NCC(F)F
InChIInChI=1S/C12H16F2N4O2Si/c1-21(2,3)5-4-7-11(16-6-8(13)14)18-10(15)9(17-7)12(19)20/h8H,6H2,1-3H3,(H,19,20)(H3,15,16,18)
InChIKeyZVOFLOYBVYEHDX-UHFFFAOYSA-N
XLogP1.66
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.66
H-Bond Donors ≤ 53
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 3-amino-5-(2,2-difluoroethylamino)-6-(2-trimethylsilylethynyl)pyrazine-2-carboxylic acid?
The IUPAC name of 3-amino-5-(2,2-difluoroethylamino)-6-(2-trimethylsilylethynyl)pyrazine-2-carboxylic acid (CID 141341478) is 3-amino-5-(2,2-difluoroethylamino)-6-(2-trimethylsilylethynyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(2,2-difluoroethylamino)-6-(2-trimethylsilylethynyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(2,2-difluoroethylamino)-6-(2-trimethylsilylethynyl)pyrazine-2-carboxylic acid is C[Si](C)(C)C#Cc1nc(C(=O)O)c(N)nc1NCC(F)F.
What is the InChIKey of 3-amino-5-(2,2-difluoroethylamino)-6-(2-trimethylsilylethynyl)pyrazine-2-carboxylic acid?
The InChIKey is ZVOFLOYBVYEHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O2Si/c1-21(2,3)5-4-7-11(16-6-8(13)14)18-10(15)9(17-7)12(19)20/h8H,6H2,1-3H3,(H,19,20)(H3,15,16,18).
What are the key properties of 3-amino-5-(2,2-difluoroethylamino)-6-(2-trimethylsilylethynyl)pyrazine-2-carboxylic acid?
3-amino-5-(2,2-difluoroethylamino)-6-(2-trimethylsilylethynyl)pyrazine-2-carboxylic acid has a molecular weight of 314.37 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2,2-difluoroethylamino)-6-(2-trimethylsilylethynyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 141341478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).