3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid

C13H20N2O4S — CID 116633068

IUPAC3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(C(C)S(C)(=O)=O)nc(C)c1CC(C)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-7(13(16)17)6-11-8(2)14-12(15-9(11)3)10(4)20(5,18)19/h7,10H,6H2,1-5H3,(H,16,17)
InChIKeyJUSBXPILKPFTRT-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.46
Rot. Bonds5

About 3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid

3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 116633068) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID116633068
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(C(C)S(C)(=O)=O)nc(C)c1CC(C)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-7(13(16)17)6-11-8(2)14-12(15-9(11)3)10(4)20(5,18)19/h7,10H,6H2,1-5H3,(H,16,17)
InChIKeyJUSBXPILKPFTRT-UHFFFAOYSA-N
XLogP1.46
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid
CID 92845870
3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid
CID 65293662
3-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid
CID 65293615
3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid
CID 65293476
3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid
CID 65293991
3-[2-(1-methoxycyclopentyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid
CID 104611568
3-[4,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-5-yl]-2-methylpropanoic acid
CID 103475996
3-[4,6-dimethyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
CID 82901762
3-[1-(2,2-dimethylpropyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid
CID 65293601
3-(3-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid
CID 104617901
3-[1-(1-amino-1-oxopropan-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid
CID 65293412
3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid
CID 65293363

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid (CID 116633068) is 3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid is Cc1nc(C(C)S(C)(=O)=O)nc(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is JUSBXPILKPFTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-7(13(16)17)6-11-8(2)14-12(15-9(11)3)10(4)20(5,18)19/h7,10H,6H2,1-5H3,(H,16,17).
What are the key properties of 3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid?
3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 116633068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).