1-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C10H11N5O3S — CID 684517

IUPAC1-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)c2c(N)no[n+]2[O-])n1
InChIInChI=1S/C10H11N5O3S/c1-5-3-6(2)13-10(12-5)19-4-7(16)8-9(11)14-18-15(8)17/h3H,4H2,1-2H3,(H2,11,14)
InChIKeyFVTXSEDRIATZOL-UHFFFAOYSA-N
MW281.30 g/mol
LogP0.27
Rot. Bonds4

About 1-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 684517) has the molecular formula C10H11N5O3S and a molecular weight of 281.30 g/mol. Its IUPAC name is 1-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID684517
Molecular FormulaC10H11N5O3S
Molecular Weight281.30 g/mol
Exact Mass281.06
IUPAC Name1-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)c2c(N)no[n+]2[O-])n1
InChIInChI=1S/C10H11N5O3S/c1-5-3-6(2)13-10(12-5)19-4-7(16)8-9(11)14-18-15(8)17/h3H,4H2,1-2H3,(H2,11,14)
InChIKeyFVTXSEDRIATZOL-UHFFFAOYSA-N
XLogP0.27
TPSA121.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 684517) is 1-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)c2c(N)no[n+]2[O-])n1.
What is the InChIKey of 1-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is FVTXSEDRIATZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3S/c1-5-3-6(2)13-10(12-5)19-4-7(16)8-9(11)14-18-15(8)17/h3H,4H2,1-2H3,(H2,11,14).
What are the key properties of 1-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 281.30 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 684517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).