3-[[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzoic acid

C19H23N3O2 — CID 56903441

IUPAC3-[[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCCc1cnc(C)nc1N1CCC(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C19H23N3O2/c1-3-16-11-20-13(2)21-18(16)22-8-7-15(12-22)9-14-5-4-6-17(10-14)19(23)24/h4-6,10-11,15H,3,7-9,12H2,1-2H3,(H,23,24)
InChIKeyXLGCYWSTQIETKX-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.11
Rot. Bonds5

About 3-[[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzoic acid

3-[[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 56903441) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID56903441
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name3-[[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCCc1cnc(C)nc1N1CCC(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C19H23N3O2/c1-3-16-11-20-13(2)21-18(16)22-8-7-15(12-22)9-14-5-4-6-17(10-14)19(23)24/h4-6,10-11,15H,3,7-9,12H2,1-2H3,(H,23,24)
InChIKeyXLGCYWSTQIETKX-UHFFFAOYSA-N
XLogP3.11
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-Heptylpyrimidin-2-yl)benzoic acid
CID 13765519
4-(Pyrimidin-2-yl)benzoic acid
CID 1514324
3-(Pyrimidin-2-yl)benzoic acid
CID 22317373
4-(2-Aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid
CID 164612452
2-Cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 164622497
2-Cyclopentyl-4-pyrimidin-4-ylbenzoic acid
CID 164626365
3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid
CID 72706340
2-Methyl-4-phenylpyrimidine-5-carboxylic acid
CID 2776510
3-Pyrimidin-5-yl-benzoic acid
CID 4187250
2-(Pyrimidin-5-yl)benzoic acid
CID 53626257
2-Fluoro-6-(2-pyrimidinyl)benzoic acid
CID 67086603
4-benzyl-2-dimethylamino-pyrimidine-5-carboxylic Acid
CID 10244190

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzoic acid (CID 56903441) is 3-[[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzoic acid is CCc1cnc(C)nc1N1CCC(Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is XLGCYWSTQIETKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-3-16-11-20-13(2)21-18(16)22-8-7-15(12-22)9-14-5-4-6-17(10-14)19(23)24/h4-6,10-11,15H,3,7-9,12H2,1-2H3,(H,23,24).
What are the key properties of 3-[[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzoic acid?
3-[[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 56903441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).