4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid

C7H8N2O6S2 — CID 68829670

IUPAC4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)c1ncnc(S(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C7H8N2O6S2/c1-16(12,13)5-4(7(10)11)6(9-3-8-5)17(2,14)15/h3H,1-2H3,(H,10,11)
InChIKeyNCEWGEOPSSQPHH-UHFFFAOYSA-N
MW280.28 g/mol
LogP-1.02
Rot. Bonds3

About 4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid

4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid (PubChem CID 68829670) has the molecular formula C7H8N2O6S2 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid
PubChem CID68829670
Molecular FormulaC7H8N2O6S2
Molecular Weight280.28 g/mol
Exact Mass279.98
IUPAC Name4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)c1ncnc(S(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C7H8N2O6S2/c1-16(12,13)5-4(7(10)11)6(9-3-8-5)17(2,14)15/h3H,1-2H3,(H,10,11)
InChIKeyNCEWGEOPSSQPHH-UHFFFAOYSA-N
XLogP-1.02
TPSA131.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid (CID 68829670) is 4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid is CS(=O)(=O)c1ncnc(S(C)(=O)=O)c1C(=O)O.
What is the InChIKey of 4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid?
The InChIKey is NCEWGEOPSSQPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O6S2/c1-16(12,13)5-4(7(10)11)6(9-3-8-5)17(2,14)15/h3H,1-2H3,(H,10,11).
What are the key properties of 4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid?
4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of -1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 68829670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).