5-(2,6-dimethylpyrimidin-4-yl)sulfanylfuran-2-carboxylic acid

C11H10N2O3S — CID 63947179

IUPAC5-(2,6-dimethylpyrimidin-4-yl)sulfanylfuran-2-carboxylic acid
SMILESCc1cc(Sc2ccc(C(=O)O)o2)nc(C)n1
InChIInChI=1S/C11H10N2O3S/c1-6-5-9(13-7(2)12-6)17-10-4-3-8(16-10)11(14)15/h3-5H,1-2H3,(H,14,15)
InChIKeyRDPQKOQCXCMCOQ-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.54
Rot. Bonds3

About 5-(2,6-dimethylpyrimidin-4-yl)sulfanylfuran-2-carboxylic acid

5-(2,6-dimethylpyrimidin-4-yl)sulfanylfuran-2-carboxylic acid (PubChem CID 63947179) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 5-(2,6-dimethylpyrimidin-4-yl)sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,6-dimethylpyrimidin-4-yl)sulfanylfuran-2-carboxylic acid
PubChem CID63947179
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name5-(2,6-dimethylpyrimidin-4-yl)sulfanylfuran-2-carboxylic acid
SMILESCc1cc(Sc2ccc(C(=O)O)o2)nc(C)n1
InChIInChI=1S/C11H10N2O3S/c1-6-5-9(13-7(2)12-6)17-10-4-3-8(16-10)11(14)15/h3-5H,1-2H3,(H,14,15)
InChIKeyRDPQKOQCXCMCOQ-UHFFFAOYSA-N
XLogP2.54
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylpyrimidin-4-yl)sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-(2,6-dimethylpyrimidin-4-yl)sulfanylfuran-2-carboxylic acid (CID 63947179) is 5-(2,6-dimethylpyrimidin-4-yl)sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(2,6-dimethylpyrimidin-4-yl)sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-(2,6-dimethylpyrimidin-4-yl)sulfanylfuran-2-carboxylic acid is Cc1cc(Sc2ccc(C(=O)O)o2)nc(C)n1.
What is the InChIKey of 5-(2,6-dimethylpyrimidin-4-yl)sulfanylfuran-2-carboxylic acid?
The InChIKey is RDPQKOQCXCMCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-6-5-9(13-7(2)12-6)17-10-4-3-8(16-10)11(14)15/h3-5H,1-2H3,(H,14,15).
What are the key properties of 5-(2,6-dimethylpyrimidin-4-yl)sulfanylfuran-2-carboxylic acid?
5-(2,6-dimethylpyrimidin-4-yl)sulfanylfuran-2-carboxylic acid has a molecular weight of 250.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylpyrimidin-4-yl)sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63947179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).