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

C20H21N5O3 — CID 1238469

IUPAC(3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ncccn4)CC3)C2=O)cc1
InChIInChI=1S/C20H21N5O3/c1-14(26)15-3-5-16(6-4-15)25-18(27)13-17(19(25)28)23-9-11-24(12-10-23)20-21-7-2-8-22-20/h2-8,17H,9-13H2,1H3/t17-/m1/s1
InChIKeyQUNLJRVDAFIGIT-QGZVFWFLSA-N
MW379.42 g/mol
LogP1.13
Rot. Bonds4

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

(3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione (PubChem CID 1238469) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is (3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
PubChem CID1238469
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name(3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ncccn4)CC3)C2=O)cc1
InChIInChI=1S/C20H21N5O3/c1-14(26)15-3-5-16(6-4-15)25-18(27)13-17(19(25)28)23-9-11-24(12-10-23)20-21-7-2-8-22-20/h2-8,17H,9-13H2,1H3/t17-/m1/s1
InChIKeyQUNLJRVDAFIGIT-QGZVFWFLSA-N
XLogP1.13
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

1-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2832597
(3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1115570
(3R)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 99935790
(3S)-1-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 92752870
(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 99935808
(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione
CID 99935783
(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 125117567
3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione
CID 87048086
ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 41284744
(3R)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2484119
[4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 1239119
(3S)-1-(5-methyl-1,2-oxazol-3-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 125117491

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione (CID 1238469) is (3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione is CC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ncccn4)CC3)C2=O)cc1.
What is the InChIKey of (3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
The InChIKey is QUNLJRVDAFIGIT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-14(26)15-3-5-16(6-4-15)25-18(27)13-17(19(25)28)23-9-11-24(12-10-23)20-21-7-2-8-22-20/h2-8,17H,9-13H2,1H3/t17-/m1/s1.
What are the key properties of (3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione?
(3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione has a molecular weight of 379.42 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1238469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).