2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

C12H10N2O4S — CID 12535868

IUPAC2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCS(=O)c1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C12H10N2O4S/c1-19(18)9-5-3-2-4-7(9)10-13-6-8(12(16)17)11(15)14-10/h2-6H,1H3,(H,16,17)(H,13,14,15)
InChIKeyWXFCZUSUIIRLDF-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.87
Rot. Bonds3

About 2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 12535868) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID12535868
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCS(=O)c1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C12H10N2O4S/c1-19(18)9-5-3-2-4-7(9)10-13-6-8(12(16)17)11(15)14-10/h2-6H,1H3,(H,16,17)(H,13,14,15)
InChIKeyWXFCZUSUIIRLDF-UHFFFAOYSA-N
XLogP0.87
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 12535868) is 2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is CS(=O)c1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is WXFCZUSUIIRLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-19(18)9-5-3-2-4-7(9)10-13-6-8(12(16)17)11(15)14-10/h2-6H,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 278.29 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfinylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 12535868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).