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

C18H19N3O3 — CID 110120260

IUPAC3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid
SMILESCC(=O)N1CCCC1c1cc(-c2cccc(C(=O)O)c2)nc(C)n1
InChIInChI=1S/C18H19N3O3/c1-11-19-15(13-5-3-6-14(9-13)18(23)24)10-16(20-11)17-7-4-8-21(17)12(2)22/h3,5-6,9-10,17H,4,7-8H2,1-2H3,(H,23,24)
InChIKeyFYBMUFDIDDNZNK-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.83
Rot. Bonds3

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

3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid (PubChem CID 110120260) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid
PubChem CID110120260
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid
SMILESCC(=O)N1CCCC1c1cc(-c2cccc(C(=O)O)c2)nc(C)n1
InChIInChI=1S/C18H19N3O3/c1-11-19-15(13-5-3-6-14(9-13)18(23)24)10-16(20-11)17-7-4-8-21(17)12(2)22/h3,5-6,9-10,17H,4,7-8H2,1-2H3,(H,23,24)
InChIKeyFYBMUFDIDDNZNK-UHFFFAOYSA-N
XLogP2.83
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-methyl-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110101313
1-[(2R)-2-[2-methyl-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 124970677
5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110120507
1-[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]ethanone
CID 102538999
1-[2-[2-methyl-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 110101187
3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid
CID 125014260
[2-[6-(1H-imidazol-2-yl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 110099532
[(2S)-2-[6-(1H-imidazol-2-yl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 124964204
3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
CID 110120276
3-[6-methyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 124992514
3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 124968580
1-[(2R)-2-[4-(4-benzoylpiperazin-1-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 92619845

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid (CID 110120260) is 3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid is CC(=O)N1CCCC1c1cc(-c2cccc(C(=O)O)c2)nc(C)n1.
What is the InChIKey of 3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid?
The InChIKey is FYBMUFDIDDNZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-11-19-15(13-5-3-6-14(9-13)18(23)24)10-16(20-11)17-7-4-8-21(17)12(2)22/h3,5-6,9-10,17H,4,7-8H2,1-2H3,(H,23,24).
What are the key properties of 3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid?
3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid has a molecular weight of 325.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 110120260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).