2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid

C8H10N2O4S — CID 116633406

IUPAC2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid
SMILESCC(c1ncc(C(=O)O)cn1)S(C)(=O)=O
InChIInChI=1S/C8H10N2O4S/c1-5(15(2,13)14)7-9-3-6(4-10-7)8(11)12/h3-5H,1-2H3,(H,11,12)
InChIKeyNIABYQWABBAZPB-UHFFFAOYSA-N
MW230.25 g/mol
LogP0.28
Rot. Bonds3

About 2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid

2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid (PubChem CID 116633406) has the molecular formula C8H10N2O4S and a molecular weight of 230.25 g/mol. Its IUPAC name is 2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid
PubChem CID116633406
Molecular FormulaC8H10N2O4S
Molecular Weight230.25 g/mol
Exact Mass230.04
IUPAC Name2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid
SMILESCC(c1ncc(C(=O)O)cn1)S(C)(=O)=O
InChIInChI=1S/C8H10N2O4S/c1-5(15(2,13)14)7-9-3-6(4-10-7)8(11)12/h3-5H,1-2H3,(H,11,12)
InChIKeyNIABYQWABBAZPB-UHFFFAOYSA-N
XLogP0.28
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-methylsulfonylethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 104520363
2-(1-methylsulfonylethyl)-1H-imidazole-5-carboxylic acid
CID 116633326
6-(2-methylsulfonylpropanoylamino)pyridine-3-carboxylic acid
CID 113421841
6-methylsulfonylpyridine-3-carboxylic acid
CID 53429616
2-[(propan-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 84666060
6-methyl-5-methylsulfonylpyridine-3-carboxylic acid
CID 163300955
2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid
CID 127020420
2-aminopyrimidine-5-carboxylic acid
CID 7020367
6-[[(2R)-2-hydroxypropyl]sulfamoyl]pyridine-3-carboxylic acid
CID 98574061
6-(2-hydroxypropyl)pyridine-3-carboxylic acid
CID 68757151
ethane-1,1-diol;terephthalic acid
CID 68971815
N-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 116633398

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid (CID 116633406) is 2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid is CC(c1ncc(C(=O)O)cn1)S(C)(=O)=O.
What is the InChIKey of 2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid?
The InChIKey is NIABYQWABBAZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-5(15(2,13)14)7-9-3-6(4-10-7)8(11)12/h3-5H,1-2H3,(H,11,12).
What are the key properties of 2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid?
2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid has a molecular weight of 230.25 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 116633406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).