(3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione

C21H25N5O3 — CID 7340732

IUPAC(3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@H](NC3CCN(c4ncccn4)CC3)C2=O)cc1
InChIInChI=1S/C21H25N5O3/c1-2-29-17-6-4-16(5-7-17)26-19(27)14-18(20(26)28)24-15-8-12-25(13-9-15)21-22-10-3-11-23-21/h3-7,10-11,15,18,24H,2,8-9,12-14H2,1H3/t18-/m0/s1
InChIKeyXONCOGODBGJANF-SFHVURJKSA-N
MW395.46 g/mol
LogP1.77
Rot. Bonds6

About (3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione

(3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione (PubChem CID 7340732) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is (3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione
PubChem CID7340732
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name(3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@H](NC3CCN(c4ncccn4)CC3)C2=O)cc1
InChIInChI=1S/C21H25N5O3/c1-2-29-17-6-4-16(5-7-17)26-19(27)14-18(20(26)28)24-15-8-12-25(13-9-15)21-22-10-3-11-23-21/h3-7,10-11,15,18,24H,2,8-9,12-14H2,1H3/t18-/m0/s1
InChIKeyXONCOGODBGJANF-SFHVURJKSA-N
XLogP1.77
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione with MolForge

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Related Compounds

1-(4-fluorophenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione
CID 2997082
3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 5302056
(3S)-3-(cyclopropylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 92693012
(3S)-1-(4-ethoxyphenyl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]pyrrolidine-2,5-dione
CID 7448639
(3R)-1-(4-ethoxyphenyl)-3-[[(3S)-2-oxopiperidin-3-yl]amino]pyrrolidine-2,5-dione
CID 755852
(3R)-3-(cyclopropylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 822055
3-(butan-2-ylamino)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 71669987
(3S)-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 11895663
(3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 51580182
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 3367041
(3R)-1-(4-ethoxyphenyl)-3-(2-morpholin-4-ylethylamino)pyrrolidine-2,5-dione
CID 843089
methyl 2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
CID 2872639

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione (CID 7340732) is (3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)C[C@H](NC3CCN(c4ncccn4)CC3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione?
The InChIKey is XONCOGODBGJANF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-2-29-17-6-4-16(5-7-17)26-19(27)14-18(20(26)28)24-15-8-12-25(13-9-15)21-22-10-3-11-23-21/h3-7,10-11,15,18,24H,2,8-9,12-14H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione?
(3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione has a molecular weight of 395.46 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione is sourced from PubChem (CID 7340732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).