3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid

C17H19N3O4S — CID 125014260

IUPAC3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2cccc(C(=O)O)c2)cc([C@H]2CCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C17H19N3O4S/c1-11-18-15(12-4-3-5-13(8-12)17(21)22)9-16(19-11)14-6-7-20(10-14)25(2,23)24/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyWLALCCFFWDQDBD-AWEZNQCLSA-N
MW361.42 g/mol
LogP1.90
Rot. Bonds4

About 3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid

3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid (PubChem CID 125014260) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid
PubChem CID125014260
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2cccc(C(=O)O)c2)cc([C@H]2CCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C17H19N3O4S/c1-11-18-15(12-4-3-5-13(8-12)17(21)22)9-16(19-11)14-6-7-20(10-14)25(2,23)24/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyWLALCCFFWDQDBD-AWEZNQCLSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-methyl-6-(1-methylsulfonylpyrrolidin-3-yl)pyrimidine
CID 175662618
2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
CID 155900548
3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid
CID 110120260
2-methyl-4-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-6-(2-propan-2-ylpyrazol-3-yl)pyrimidine
CID 124957097
4-(2-ethylpyrazol-3-yl)-2-methyl-6-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrimidine
CID 125012149
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
3-(1-methylsulfonylazetidin-3-yl)benzoic acid
CID 170992355
2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine
CID 110254116
3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 124968580
4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 110112211
N-(1-methylsulfonylpyrrolidin-3-yl)-3-(1,3-thiazol-4-yl)benzamide
CID 167989035
[(3R)-3-[2-methyl-6-(5-methyl-1H-imidazol-2-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone
CID 125012241

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid (CID 125014260) is 3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid is Cc1nc(-c2cccc(C(=O)O)c2)cc([C@H]2CCN(S(C)(=O)=O)C2)n1.
What is the InChIKey of 3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid?
The InChIKey is WLALCCFFWDQDBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-11-18-15(12-4-3-5-13(8-12)17(21)22)9-16(19-11)14-6-7-20(10-14)25(2,23)24/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of 3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid?
3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid has a molecular weight of 361.42 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 125014260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).