ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C23H27N5O4 — CID 41284744

IUPACethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1
InChIInChI=1S/C23H27N5O4/c1-4-32-22(31)17-5-7-18(8-6-17)28-20(29)14-19(21(28)30)26-9-11-27(12-10-26)23-24-15(2)13-16(3)25-23/h5-8,13,19H,4,9-12,14H2,1-3H3/t19-/m1/s1
InChIKeyFNOJPYKFMIWEBV-LJQANCHMSA-N
MW437.50 g/mol
LogP1.72
Rot. Bonds5

About ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 41284744) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID41284744
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Nameethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1
InChIInChI=1S/C23H27N5O4/c1-4-32-22(31)17-5-7-18(8-6-17)28-20(29)14-19(21(28)30)26-9-11-27(12-10-26)23-24-15(2)13-16(3)25-23/h5-8,13,19H,4,9-12,14H2,1-3H3/t19-/m1/s1
InChIKeyFNOJPYKFMIWEBV-LJQANCHMSA-N
XLogP1.72
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201
ethyl 4-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1388973
ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522
ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98054812
butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 40928459
ethyl 4-[(3S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1048448
ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 17067496
ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27914302
ethyl 4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 43832153
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170219
(3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1238469
ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 41284746

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 41284744) is ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is FNOJPYKFMIWEBV-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-4-32-22(31)17-5-7-18(8-6-17)28-20(29)14-19(21(28)30)26-9-11-27(12-10-26)23-24-15(2)13-16(3)25-23/h5-8,13,19H,4,9-12,14H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 437.50 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 41284744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).