5-ethylsulfonyl-1-methyl-2-pyrimidin-2-ylimidazole-4-carboxylic acid

C11H12N4O4S — CID 162739764

IUPAC5-ethylsulfonyl-1-methyl-2-pyrimidin-2-ylimidazole-4-carboxylic acid
SMILESCCS(=O)(=O)c1c(C(=O)O)nc(-c2ncccn2)n1C
InChIInChI=1S/C11H12N4O4S/c1-3-20(18,19)10-7(11(16)17)14-9(15(10)2)8-12-5-4-6-13-8/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyUVHPCSBGONZPHZ-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.37
Rot. Bonds4

About 5-ethylsulfonyl-1-methyl-2-pyrimidin-2-ylimidazole-4-carboxylic acid

5-ethylsulfonyl-1-methyl-2-pyrimidin-2-ylimidazole-4-carboxylic acid (PubChem CID 162739764) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 5-ethylsulfonyl-1-methyl-2-pyrimidin-2-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethylsulfonyl-1-methyl-2-pyrimidin-2-ylimidazole-4-carboxylic acid
PubChem CID162739764
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name5-ethylsulfonyl-1-methyl-2-pyrimidin-2-ylimidazole-4-carboxylic acid
SMILESCCS(=O)(=O)c1c(C(=O)O)nc(-c2ncccn2)n1C
InChIInChI=1S/C11H12N4O4S/c1-3-20(18,19)10-7(11(16)17)14-9(15(10)2)8-12-5-4-6-13-8/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyUVHPCSBGONZPHZ-UHFFFAOYSA-N
XLogP0.37
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-1-methyl-2-pyrimidin-2-ylimidazole-4-carboxylic acid?
The IUPAC name of 5-ethylsulfonyl-1-methyl-2-pyrimidin-2-ylimidazole-4-carboxylic acid (CID 162739764) is 5-ethylsulfonyl-1-methyl-2-pyrimidin-2-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-ethylsulfonyl-1-methyl-2-pyrimidin-2-ylimidazole-4-carboxylic acid?
The canonical SMILES for 5-ethylsulfonyl-1-methyl-2-pyrimidin-2-ylimidazole-4-carboxylic acid is CCS(=O)(=O)c1c(C(=O)O)nc(-c2ncccn2)n1C.
What is the InChIKey of 5-ethylsulfonyl-1-methyl-2-pyrimidin-2-ylimidazole-4-carboxylic acid?
The InChIKey is UVHPCSBGONZPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-3-20(18,19)10-7(11(16)17)14-9(15(10)2)8-12-5-4-6-13-8/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of 5-ethylsulfonyl-1-methyl-2-pyrimidin-2-ylimidazole-4-carboxylic acid?
5-ethylsulfonyl-1-methyl-2-pyrimidin-2-ylimidazole-4-carboxylic acid has a molecular weight of 296.31 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-1-methyl-2-pyrimidin-2-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 162739764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).