2-(4-methylsulfonylpyrimidin-5-yl)acetic acid

C7H8N2O4S — CID 83852339

IUPAC2-(4-methylsulfonylpyrimidin-5-yl)acetic acid
SMILESCS(=O)(=O)c1ncncc1CC(=O)O
InChIInChI=1S/C7H8N2O4S/c1-14(12,13)7-5(2-6(10)11)3-8-4-9-7/h3-4H,2H2,1H3,(H,10,11)
InChIKeyKTAOPNCNXLFLPI-UHFFFAOYSA-N
MW216.22 g/mol
LogP-0.49
Rot. Bonds3

About 2-(4-methylsulfonylpyrimidin-5-yl)acetic acid

2-(4-methylsulfonylpyrimidin-5-yl)acetic acid (PubChem CID 83852339) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is 2-(4-methylsulfonylpyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methylsulfonylpyrimidin-5-yl)acetic acid
PubChem CID83852339
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Name2-(4-methylsulfonylpyrimidin-5-yl)acetic acid
SMILESCS(=O)(=O)c1ncncc1CC(=O)O
InChIInChI=1S/C7H8N2O4S/c1-14(12,13)7-5(2-6(10)11)3-8-4-9-7/h3-4H,2H2,1H3,(H,10,11)
InChIKeyKTAOPNCNXLFLPI-UHFFFAOYSA-N
XLogP-0.49
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid
CID 68829670
2-(3-methylsulfonylimidazol-4-yl)acetic acid
CID 83881806
3-(4-methoxypyrimidin-5-yl)propanoic acid
CID 82654769
2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid
CID 95482947
5-(diethylaminomethyl)pyrimidine-4-carboxylic acid
CID 3439616
2-(3-methylsulfonyl-2-pyridinyl)acetic acid
CID 114600213
2-[4-(3-hydroxyphenyl)pyrimidin-5-yl]acetic acid
CID 105487587
4-chloro-5-methylsulfonylpyrimidine
CID 105446605
2-[4-(2-methoxy-3,5-dimethylphenyl)pyrimidin-5-yl]acetic acid
CID 82306329
2-(5-chloropyrimidin-4-yl)oxyacetic acid
CID 105370323
2-[4-(3-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid
CID 95482936
2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid
CID 117357836

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylpyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(4-methylsulfonylpyrimidin-5-yl)acetic acid (CID 83852339) is 2-(4-methylsulfonylpyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(4-methylsulfonylpyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(4-methylsulfonylpyrimidin-5-yl)acetic acid is CS(=O)(=O)c1ncncc1CC(=O)O.
What is the InChIKey of 2-(4-methylsulfonylpyrimidin-5-yl)acetic acid?
The InChIKey is KTAOPNCNXLFLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S/c1-14(12,13)7-5(2-6(10)11)3-8-4-9-7/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of 2-(4-methylsulfonylpyrimidin-5-yl)acetic acid?
2-(4-methylsulfonylpyrimidin-5-yl)acetic acid has a molecular weight of 216.22 g/mol, XLogP of -0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylpyrimidin-5-yl)acetic acid is sourced from PubChem (CID 83852339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).