(3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

C20H24N5O2+ — CID 7241534

IUPAC(3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCN(c3ncccn3)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C20H23N5O2/c26-18-15-17(19(27)25(18)10-7-16-5-2-1-3-6-16)23-11-13-24(14-12-23)20-21-8-4-9-22-20/h1-6,8-9,17H,7,10-15H2/p+1/t17-/m1/s1
InChIKeyXSNZZZSKFINTMF-QGZVFWFLSA-O
MW366.44 g/mol
LogP-0.45
Rot. Bonds5

About (3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

(3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 7241534) has the molecular formula C20H24N5O2+ and a molecular weight of 366.44 g/mol. Its IUPAC name is (3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID7241534
Molecular FormulaC20H24N5O2+
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name(3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCN(c3ncccn3)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C20H23N5O2/c26-18-15-17(19(27)25(18)10-7-16-5-2-1-3-6-16)23-11-13-24(14-12-23)20-21-8-4-9-22-20/h1-6,8-9,17H,7,10-15H2/p+1/t17-/m1/s1
InChIKeyXSNZZZSKFINTMF-QGZVFWFLSA-O
XLogP-0.45
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6981907
(3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 2417285
(3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965057
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6965085
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965558
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione
CID 7379093
4-[(3S)-2,5-dioxo-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 6959795
3-hydroxy-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 85230706
(3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2107816
3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 86073076
(3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 7304781
(3S)-3-[(4-methylphenyl)methyl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 795685

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 7241534) is (3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CCN(c3ncccn3)CC2)C(=O)N1CCc1ccccc1.
What is the InChIKey of (3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is XSNZZZSKFINTMF-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H23N5O2/c26-18-15-17(19(27)25(18)10-7-16-5-2-1-3-6-16)23-11-13-24(14-12-23)20-21-8-4-9-22-20/h1-6,8-9,17H,7,10-15H2/p+1/t17-/m1/s1.
What are the key properties of (3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
(3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 366.44 g/mol, XLogP of -0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7241534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).