3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid

C22H27N3O3 — CID 110120331

IUPAC3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)nc(C2CCN(C(=O)C(C)(C)C)CC2)n1
InChIInChI=1S/C22H27N3O3/c1-14-12-18(16-6-5-7-17(13-16)20(26)27)24-19(23-14)15-8-10-25(11-9-15)21(28)22(2,3)4/h5-7,12-13,15H,8-11H2,1-4H3,(H,26,27)
InChIKeyZEVXEJQCFFKOAU-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.90
Rot. Bonds3

About 3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid

3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid (PubChem CID 110120331) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid
PubChem CID110120331
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)nc(C2CCN(C(=O)C(C)(C)C)CC2)n1
InChIInChI=1S/C22H27N3O3/c1-14-12-18(16-6-5-7-17(13-16)20(26)27)24-19(23-14)15-8-10-25(11-9-15)21(28)22(2,3)4/h5-7,12-13,15H,8-11H2,1-4H3,(H,26,27)
InChIKeyZEVXEJQCFFKOAU-UHFFFAOYSA-N
XLogP3.90
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110120505
4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid
CID 110120422
5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124981317
3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 124992514
3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid
CID 110120329
3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 124968580
3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 110120354
3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid
CID 124965145
3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid
CID 121285161
2-amino-2-methyl-1-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 95823280
3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124961442
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid (CID 110120331) is 3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid is Cc1cc(-c2cccc(C(=O)O)c2)nc(C2CCN(C(=O)C(C)(C)C)CC2)n1.
What is the InChIKey of 3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid?
The InChIKey is ZEVXEJQCFFKOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14-12-18(16-6-5-7-17(13-16)20(26)27)24-19(23-14)15-8-10-25(11-9-15)21(28)22(2,3)4/h5-7,12-13,15H,8-11H2,1-4H3,(H,26,27).
What are the key properties of 3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid?
3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid has a molecular weight of 381.48 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 110120331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).