2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid

C11H16N2O5S — CID 54934750

IUPAC2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CCS(C)(=O)=O)c(C)c1CC(=O)O
InChIInChI=1S/C11H16N2O5S/c1-7-9(6-10(14)15)8(2)13(11(16)12-7)4-5-19(3,17)18/h4-6H2,1-3H3,(H,14,15)
InChIKeyFWLRZTKHRXTZEC-UHFFFAOYSA-N
MW288.32 g/mol
LogP-0.47
Rot. Bonds5

About 2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid

2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid (PubChem CID 54934750) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid
PubChem CID54934750
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CCS(C)(=O)=O)c(C)c1CC(=O)O
InChIInChI=1S/C11H16N2O5S/c1-7-9(6-10(14)15)8(2)13(11(16)12-7)4-5-19(3,17)18/h4-6H2,1-3H3,(H,14,15)
InChIKeyFWLRZTKHRXTZEC-UHFFFAOYSA-N
XLogP-0.47
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid (CID 54934750) is 2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid is Cc1nc(=O)n(CCS(C)(=O)=O)c(C)c1CC(=O)O.
What is the InChIKey of 2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid?
The InChIKey is FWLRZTKHRXTZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-7-9(6-10(14)15)8(2)13(11(16)12-7)4-5-19(3,17)18/h4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid?
2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid has a molecular weight of 288.32 g/mol, XLogP of -0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 54934750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).