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

C18H21N3O4S — CID 110112211

IUPAC4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)nc(C2CCCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C18H21N3O4S/c1-12-10-16(13-5-7-14(8-6-13)18(22)23)20-17(19-12)15-4-3-9-21(11-15)26(2,24)25/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,22,23)
InChIKeyVNVHJTVBINVUNI-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.29
Rot. Bonds4

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

4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 110112211) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
PubChem CID110112211
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)nc(C2CCCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C18H21N3O4S/c1-12-10-16(13-5-7-14(8-6-13)18(22)23)20-17(19-12)15-4-3-9-21(11-15)26(2,24)25/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,22,23)
InChIKeyVNVHJTVBINVUNI-UHFFFAOYSA-N
XLogP2.29
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid
CID 110120422
4-methyl-6-(5-methyl-1H-pyrazol-3-yl)-2-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrimidine
CID 124944043
4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid
CID 110112232
5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124992100
3-[6-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrimidin-4-yl]propanamide
CID 95826565
4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrimidine
CID 95808838
5-[6-[(3S)-1-methylsulfonylpiperidin-3-yl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 125005344
3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 124968580
5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124948268
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
N-(2-methoxyethyl)-6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-amine
CID 110257351
5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124981317

Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid (CID 110112211) is 4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid is Cc1cc(-c2ccc(C(=O)O)cc2)nc(C2CCCN(S(C)(=O)=O)C2)n1.
What is the InChIKey of 4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is VNVHJTVBINVUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-12-10-16(13-5-7-14(8-6-13)18(22)23)20-17(19-12)15-4-3-9-21(11-15)26(2,24)25/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,22,23).
What are the key properties of 4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 110112211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).