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

C22H27N3O3 — CID 110120422

IUPAC4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)nc(C2CCCN(C(=O)C(C)(C)C)C2)n1
InChIInChI=1S/C22H27N3O3/c1-14-12-18(15-7-9-16(10-8-15)20(26)27)24-19(23-14)17-6-5-11-25(13-17)21(28)22(2,3)4/h7-10,12,17H,5-6,11,13H2,1-4H3,(H,26,27)
InChIKeyKAGIHOBPNHNMHR-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.90
Rot. Bonds3

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

4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid (PubChem CID 110120422) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid
PubChem CID110120422
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)nc(C2CCCN(C(=O)C(C)(C)C)C2)n1
InChIInChI=1S/C22H27N3O3/c1-14-12-18(15-7-9-16(10-8-15)20(26)27)24-19(23-14)17-6-5-11-25(13-17)21(28)22(2,3)4/h7-10,12,17H,5-6,11,13H2,1-4H3,(H,26,27)
InChIKeyKAGIHOBPNHNMHR-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124981317
5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110120505
4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 110112211
3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid
CID 110120331
3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 110120354
[4-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]phenyl]methanol
CID 110257482
3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid
CID 124965145
2,2-dimethyl-1-(3-pyridin-2-ylpiperidin-1-yl)propan-1-one
CID 110256044
3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carboxylic acid
CID 91368528
5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124992100
4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72878672
2,2-dimethyl-1-[(3S)-3-[2-methyl-6-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 124961289

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid (CID 110120422) is 4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid is Cc1cc(-c2ccc(C(=O)O)cc2)nc(C2CCCN(C(=O)C(C)(C)C)C2)n1.
What is the InChIKey of 4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid?
The InChIKey is KAGIHOBPNHNMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14-12-18(15-7-9-16(10-8-15)20(26)27)24-19(23-14)17-6-5-11-25(13-17)21(28)22(2,3)4/h7-10,12,17H,5-6,11,13H2,1-4H3,(H,26,27).
What are the key properties of 4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid?
4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-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 4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 110120422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).