1-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-sulfamoylimidazol-1-ium-1-carboxamide

C12H17N6O4S+ — CID 67832982

IUPAC1-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-sulfamoylimidazol-1-ium-1-carboxamide
SMILESCC[N+]1(C(=O)Nc2nc(C)cc(OC)n2)C=NC(S(N)(=O)=O)=C1
InChIInChI=1S/C12H16N6O4S/c1-4-18(6-10(14-7-18)23(13,20)21)12(19)17-11-15-8(2)5-9(16-11)22-3/h5-7H,4H2,1-3H3,(H2-,13,15,16,17,19,20,21)/p+1
InChIKeyMAMGFEPWVNHOEB-UHFFFAOYSA-O
MW341.37 g/mol
LogP0.29
Rot. Bonds4

About 1-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-sulfamoylimidazol-1-ium-1-carboxamide

1-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-sulfamoylimidazol-1-ium-1-carboxamide (PubChem CID 67832982) has the molecular formula C12H17N6O4S+ and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-sulfamoylimidazol-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-sulfamoylimidazol-1-ium-1-carboxamide
PubChem CID67832982
Molecular FormulaC12H17N6O4S+
Molecular Weight341.37 g/mol
Exact Mass341.10
IUPAC Name1-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-sulfamoylimidazol-1-ium-1-carboxamide
SMILESCC[N+]1(C(=O)Nc2nc(C)cc(OC)n2)C=NC(S(N)(=O)=O)=C1
InChIInChI=1S/C12H16N6O4S/c1-4-18(6-10(14-7-18)23(13,20)21)12(19)17-11-15-8(2)5-9(16-11)22-3/h5-7H,4H2,1-3H3,(H2-,13,15,16,17,19,20,21)/p+1
InChIKeyMAMGFEPWVNHOEB-UHFFFAOYSA-O
XLogP0.29
TPSA136.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-sulfamoylimidazol-1-ium-1-carboxamide?
The IUPAC name of 1-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-sulfamoylimidazol-1-ium-1-carboxamide (CID 67832982) is 1-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-sulfamoylimidazol-1-ium-1-carboxamide.
What is the SMILES notation for 1-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-sulfamoylimidazol-1-ium-1-carboxamide?
The canonical SMILES for 1-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-sulfamoylimidazol-1-ium-1-carboxamide is CC[N+]1(C(=O)Nc2nc(C)cc(OC)n2)C=NC(S(N)(=O)=O)=C1.
What is the InChIKey of 1-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-sulfamoylimidazol-1-ium-1-carboxamide?
The InChIKey is MAMGFEPWVNHOEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N6O4S/c1-4-18(6-10(14-7-18)23(13,20)21)12(19)17-11-15-8(2)5-9(16-11)22-3/h5-7H,4H2,1-3H3,(H2-,13,15,16,17,19,20,21)/p+1.
What are the key properties of 1-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-sulfamoylimidazol-1-ium-1-carboxamide?
1-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-sulfamoylimidazol-1-ium-1-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-sulfamoylimidazol-1-ium-1-carboxamide is sourced from PubChem (CID 67832982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).