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

C18H21N3O2 — CID 124992514

IUPAC3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)nc([C@@H]2CCCCN2C)n1
InChIInChI=1S/C18H21N3O2/c1-12-10-15(13-6-5-7-14(11-13)18(22)23)20-17(19-12)16-8-3-4-9-21(16)2/h5-7,10-11,16H,3-4,8-9H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyPRGKTKUYOAEABL-INIZCTEOSA-N
MW311.38 g/mol
LogP3.31
Rot. Bonds3

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

3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid (PubChem CID 124992514) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
PubChem CID124992514
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)nc([C@@H]2CCCCN2C)n1
InChIInChI=1S/C18H21N3O2/c1-12-10-15(13-6-5-7-14(11-13)18(22)23)20-17(19-12)16-8-3-4-9-21(16)2/h5-7,10-11,16H,3-4,8-9H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyPRGKTKUYOAEABL-INIZCTEOSA-N
XLogP3.31
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 124968580
4,6-dimethyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidine
CID 95817120
3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid
CID 110120331
3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
CID 124985271
5-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110133765
4-methyl-2-[(2R)-1-methylpiperidin-2-yl]-6-(1H-pyrazol-5-yl)pyrimidine
CID 124971579
4-methyl-2-[(2S)-1-methylpiperidin-2-yl]-6-(2-methylpyrazol-3-yl)pyrimidine
CID 124973079
4-chloro-6-methyl-2-[(2R)-1-methylpiperidin-2-yl]pyrimidine
CID 95804428
3-[6-methyl-2-[(2R)-1-methylpyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 95823594
3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid
CID 121285161
3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid
CID 110120260
4-(2,3-dimethylimidazol-4-yl)-6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidine
CID 124976709

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid (CID 124992514) is 3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid is Cc1cc(-c2cccc(C(=O)O)c2)nc([C@@H]2CCCCN2C)n1.
What is the InChIKey of 3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid?
The InChIKey is PRGKTKUYOAEABL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-12-10-15(13-6-5-7-14(11-13)18(22)23)20-17(19-12)16-8-3-4-9-21(16)2/h5-7,10-11,16H,3-4,8-9H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid?
3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 124992514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).