5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid

C21H26N4O3 — CID 110120507

IUPAC5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
SMILESCc1nc(-c2cncc(C(=O)O)c2)cc(C2CCCCN2C(=O)C(C)(C)C)n1
InChIInChI=1S/C21H26N4O3/c1-13-23-16(14-9-15(19(26)27)12-22-11-14)10-17(24-13)18-7-5-6-8-25(18)20(28)21(2,3)4/h9-12,18H,5-8H2,1-4H3,(H,26,27)
InChIKeyXILAWXGCYFZSPU-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.64
Rot. Bonds3

About 5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid

5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid (PubChem CID 110120507) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
PubChem CID110120507
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
SMILESCc1nc(-c2cncc(C(=O)O)c2)cc(C2CCCCN2C(=O)C(C)(C)C)n1
InChIInChI=1S/C21H26N4O3/c1-13-23-16(14-9-15(19(26)27)12-22-11-14)10-17(24-13)18-7-5-6-8-25(18)20(28)21(2,3)4/h9-12,18H,5-8H2,1-4H3,(H,26,27)
InChIKeyXILAWXGCYFZSPU-UHFFFAOYSA-N
XLogP3.64
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110133765
1-[(2R)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 124996798
3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid
CID 110120260
2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid
CID 125026091
5-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110112089
1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 125006640
2,2-dimethyl-1-[(2S)-2-pyrazin-2-ylpiperidin-1-yl]propan-1-one
CID 95843128
2,2-dimethyl-1-[(2R)-2-pyrazin-2-ylpiperidin-1-yl]propan-1-one
CID 95843127
5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110120505
5-[6-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110133778
5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124981317
[2-[6-(1H-imidazol-2-yl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 110099532

Frequently Asked Questions

What is the IUPAC name of 5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid (CID 110120507) is 5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid is Cc1nc(-c2cncc(C(=O)O)c2)cc(C2CCCCN2C(=O)C(C)(C)C)n1.
What is the InChIKey of 5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The InChIKey is XILAWXGCYFZSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-13-23-16(14-9-15(19(26)27)12-22-11-14)10-17(24-13)18-7-5-6-8-25(18)20(28)21(2,3)4/h9-12,18H,5-8H2,1-4H3,(H,26,27).
What are the key properties of 5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110120507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).