2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid

C18H19N3O3 — CID 125014558

IUPAC2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
SMILESCC(=O)N1CC[C@@H](Cc2cc(-c3ccccc3C(=O)O)ncn2)C1
InChIInChI=1S/C18H19N3O3/c1-12(22)21-7-6-13(10-21)8-14-9-17(20-11-19-14)15-4-2-3-5-16(15)18(23)24/h2-5,9,11,13H,6-8,10H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyWNGMJIXNUYNGKD-ZDUSSCGKSA-N
MW325.37 g/mol
LogP2.25
Rot. Bonds4

About 2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid

2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid (PubChem CID 125014558) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
PubChem CID125014558
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
SMILESCC(=O)N1CC[C@@H](Cc2cc(-c3ccccc3C(=O)O)ncn2)C1
InChIInChI=1S/C18H19N3O3/c1-12(22)21-7-6-13(10-21)8-14-9-17(20-11-19-14)15-4-2-3-5-16(15)18(23)24/h2-5,9,11,13H,6-8,10H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyWNGMJIXNUYNGKD-ZDUSSCGKSA-N
XLogP2.25
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid
CID 118741461
2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 125014808
2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124946428
1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 167995722
1-[(3S)-3-[[6-(1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 125009942
1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 95841407
1-[3-[[6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 110100464
3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124961442
2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid
CID 110120212
1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]ethanone
CID 118546878
1-[4-[[6-(methylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 95830306
2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid
CID 124967509

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid (CID 125014558) is 2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid is CC(=O)N1CC[C@@H](Cc2cc(-c3ccccc3C(=O)O)ncn2)C1.
What is the InChIKey of 2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
The InChIKey is WNGMJIXNUYNGKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12(22)21-7-6-13(10-21)8-14-9-17(20-11-19-14)15-4-2-3-5-16(15)18(23)24/h2-5,9,11,13H,6-8,10H2,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of 2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid has a molecular weight of 325.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 125014558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).