2-[6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid

C17H19N3O4S — CID 110112262

IUPAC2-[6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2ccccc2C(=O)O)nc(C2CCCN2S(C)(=O)=O)n1
InChIInChI=1S/C17H19N3O4S/c1-11-10-14(12-6-3-4-7-13(12)17(21)22)19-16(18-11)15-8-5-9-20(15)25(2,23)24/h3-4,6-7,10,15H,5,8-9H2,1-2H3,(H,21,22)
InChIKeyIHBVQRNZBQIWPV-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.25
Rot. Bonds4

About 2-[6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid

2-[6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 110112262) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid
PubChem CID110112262
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2-[6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2ccccc2C(=O)O)nc(C2CCCN2S(C)(=O)=O)n1
InChIInChI=1S/C17H19N3O4S/c1-11-10-14(12-6-3-4-7-13(12)17(21)22)19-16(18-11)15-8-5-9-20(15)25(2,23)24/h3-4,6-7,10,15H,5,8-9H2,1-2H3,(H,21,22)
InChIKeyIHBVQRNZBQIWPV-UHFFFAOYSA-N
XLogP2.25
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-Methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
CID 110112218
4-[2-Methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
CID 110112219
2-[6-Methyl-2-(1-methylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid
CID 110112254
3-[2-Methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 110120266
4-[2-Methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 110120369
2-[2-(1-Acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid
CID 118740303
2-[2-(1-Acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]benzoic acid
CID 118740305
4-Fluoro-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118740314
4-Fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid
CID 118740316
2-[6-Methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118740326
4-Fluoro-2-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid
CID 118740329
2-[6-Methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118740333

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid (CID 110112262) is 2-[6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid is Cc1cc(-c2ccccc2C(=O)O)nc(C2CCCN2S(C)(=O)=O)n1.
What is the InChIKey of 2-[6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is IHBVQRNZBQIWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-11-10-14(12-6-3-4-7-13(12)17(21)22)19-16(18-11)15-8-5-9-20(15)25(2,23)24/h3-4,6-7,10,15H,5,8-9H2,1-2H3,(H,21,22).
What are the key properties of 2-[6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid?
2-[6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid has a molecular weight of 361.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 110112262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).