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

C7H8N2O5S — CID 62473467

IUPAC2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)Cc1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C7H8N2O5S/c1-15(13,14)3-5-8-2-4(7(11)12)6(10)9-5/h2H,3H2,1H3,(H,11,12)(H,8,9,10)
InChIKeyFZMJJXLSRWKOLZ-UHFFFAOYSA-N
MW232.22 g/mol
LogP-0.99
Rot. Bonds3

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

2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 62473467) has the molecular formula C7H8N2O5S and a molecular weight of 232.22 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID62473467
Molecular FormulaC7H8N2O5S
Molecular Weight232.22 g/mol
Exact Mass232.02
IUPAC Name2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)Cc1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C7H8N2O5S/c1-15(13,14)3-5-8-2-4(7(11)12)6(10)9-5/h2H,3H2,1H3,(H,11,12)(H,8,9,10)
InChIKeyFZMJJXLSRWKOLZ-UHFFFAOYSA-N
XLogP-0.99
TPSA117.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 62473467) is 2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is CS(=O)(=O)Cc1ncc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is FZMJJXLSRWKOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5S/c1-15(13,14)3-5-8-2-4(7(11)12)6(10)9-5/h2H,3H2,1H3,(H,11,12)(H,8,9,10).
What are the key properties of 2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 232.22 g/mol, XLogP of -0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62473467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).