2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylimidazole-4-carboxylic acid

C11H12N4O2S — CID 134164244

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylimidazole-4-carboxylic acid
SMILESCc1cc(C)nc(Sc2ncc(C(=O)O)n2C)n1
InChIInChI=1S/C11H12N4O2S/c1-6-4-7(2)14-10(13-6)18-11-12-5-8(9(16)17)15(11)3/h4-5H,1-3H3,(H,16,17)
InChIKeyDFHNRWBYQSDSRG-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.68
Rot. Bonds3

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylimidazole-4-carboxylic acid

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylimidazole-4-carboxylic acid (PubChem CID 134164244) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylimidazole-4-carboxylic acid
PubChem CID134164244
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylimidazole-4-carboxylic acid
SMILESCc1cc(C)nc(Sc2ncc(C(=O)O)n2C)n1
InChIInChI=1S/C11H12N4O2S/c1-6-4-7(2)14-10(13-6)18-11-12-5-8(9(16)17)15(11)3/h4-5H,1-3H3,(H,16,17)
InChIKeyDFHNRWBYQSDSRG-UHFFFAOYSA-N
XLogP1.68
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylimidazole-4-carboxylic acid (CID 134164244) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylimidazole-4-carboxylic acid is Cc1cc(C)nc(Sc2ncc(C(=O)O)n2C)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylimidazole-4-carboxylic acid?
The InChIKey is DFHNRWBYQSDSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-6-4-7(2)14-10(13-6)18-11-12-5-8(9(16)17)15(11)3/h4-5H,1-3H3,(H,16,17).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylimidazole-4-carboxylic acid?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylimidazole-4-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 134164244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).