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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Related Compounds

2-[1-[2-(ethylsulfamoyl)ethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 106339700
2-[4,6-dimethyl-2-oxo-1-(3-pyrrolidin-1-ylpropyl)pyrimidin-5-yl]acetic acid
CID 62992897
2-[1-[2-(tert-butylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 115357140
2-[1-(2,2-dimethylbutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 103463520
2-[1-[3-(cyclopropylamino)-3-oxopropyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 79376564
2-[1-(2-ethoxypropyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 113478079
2-[4,6-dimethyl-1-[(4-methylcyclohexyl)methyl]-2-oxopyrimidin-5-yl]acetic acid
CID 63243997
2-[4,6-dimethyl-1-(1,2-oxazol-5-ylmethyl)-2-oxopyrimidin-5-yl]acetic acid
CID 114186633
2-[1-(3-ethylpentan-3-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 65038994
3-(1-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
CID 43327690
2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 81043399
2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 61410377

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).