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

C17H19N3O4S — CID 124968580

IUPAC3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)nc([C@H]2CCCN2S(C)(=O)=O)n1
InChIInChI=1S/C17H19N3O4S/c1-11-9-14(12-5-3-6-13(10-12)17(21)22)19-16(18-11)15-7-4-8-20(15)25(2,23)24/h3,5-6,9-10,15H,4,7-8H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyJCDUYPQKDFCRQQ-OAHLLOKOSA-N
MW361.42 g/mol
LogP2.25
Rot. Bonds4

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

3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid (PubChem CID 124968580) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid
PubChem CID124968580
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)nc([C@H]2CCCN2S(C)(=O)=O)n1
InChIInChI=1S/C17H19N3O4S/c1-11-9-14(12-5-3-6-13(10-12)17(21)22)19-16(18-11)15-7-4-8-20(15)25(2,23)24/h3,5-6,9-10,15H,4,7-8H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyJCDUYPQKDFCRQQ-OAHLLOKOSA-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

3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid
CID 124969408
3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 124992514
3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide
CID 95826563
4-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)-6-(trifluoromethyl)pyrimidine
CID 110259453
3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid
CID 110120331
4-(2-ethylpyrazol-3-yl)-6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidine
CID 110101083
4-chloro-6-methyl-2-[(2R)-1-methylsulfonylpiperidin-2-yl]pyrimidine
CID 95804534
4-methyl-6-(3-methylimidazol-4-yl)-2-(1-methylsulfonylpiperidin-2-yl)pyrimidine
CID 110131743
4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 110112211
3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid
CID 110120260
4-(2-ethylpyrazol-3-yl)-6-methyl-2-[(2R)-1-methylsulfonylpiperidin-2-yl]pyrimidine
CID 125002852
3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
CID 124943671

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid (CID 124968580) is 3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid is Cc1cc(-c2cccc(C(=O)O)c2)nc([C@H]2CCCN2S(C)(=O)=O)n1.
What is the InChIKey of 3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid?
The InChIKey is JCDUYPQKDFCRQQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-11-9-14(12-5-3-6-13(10-12)17(21)22)19-16(18-11)15-7-4-8-20(15)25(2,23)24/h3,5-6,9-10,15H,4,7-8H2,1-2H3,(H,21,22)/t15-/m1/s1.
What are the key properties of 3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid?
3-[6-methyl-2-[(2R)-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 3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 124968580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).