2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid

C19H21N3O3 — CID 125006923

IUPAC2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid
SMILESCC(=O)N1CCC[C@H](c2cc(-c3ccccc3C(=O)O)nc(C)n2)C1
InChIInChI=1S/C19H21N3O3/c1-12-20-17(14-6-5-9-22(11-14)13(2)23)10-18(21-12)15-7-3-4-8-16(15)19(24)25/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3,(H,24,25)/t14-/m0/s1
InChIKeyUJSXFMNVCYQWCT-AWEZNQCLSA-N
MW339.40 g/mol
LogP2.88
Rot. Bonds3

About 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid

2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid (PubChem CID 125006923) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid
PubChem CID125006923
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid
SMILESCC(=O)N1CCC[C@H](c2cc(-c3ccccc3C(=O)O)nc(C)n2)C1
InChIInChI=1S/C19H21N3O3/c1-12-20-17(14-6-5-9-22(11-14)13(2)23)10-18(21-12)15-7-3-4-8-16(15)19(24)25/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3,(H,24,25)/t14-/m0/s1
InChIKeyUJSXFMNVCYQWCT-AWEZNQCLSA-N
XLogP2.88
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid
CID 124967509
2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
CID 155900548
2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 125019657
1-[(3S)-3-[2-methyl-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 124944395
2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118740326
1-[(3R)-3-[5-(2-methylphenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95825074
1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110101232
2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124973403
1-[(3R)-3-[4-[(2-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone
CID 95814073
2-[(3R)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 95894828
2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 125014558
1-[(3S)-3-[6-(methylamino)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95841313

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid (CID 125006923) is 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid is CC(=O)N1CCC[C@H](c2cc(-c3ccccc3C(=O)O)nc(C)n2)C1.
What is the InChIKey of 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid?
The InChIKey is UJSXFMNVCYQWCT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12-20-17(14-6-5-9-22(11-14)13(2)23)10-18(21-12)15-7-3-4-8-16(15)19(24)25/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3,(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid?
2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid has a molecular weight of 339.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 125006923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).