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

C21H25N5O3 — CID 2997295

IUPAC1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(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
InChIKeyXONCOGODBGJANF-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.77
Rot. Bonds6

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

1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione (PubChem CID 2997295) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione
PubChem CID2997295
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(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
InChIKeyXONCOGODBGJANF-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione (CID 2997295) is 1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)CC(NC3CCN(c4ncccn4)CC3)C2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione?
The InChIKey is XONCOGODBGJANF-UHFFFAOYSA-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.
What are the key properties of 1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione?
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 1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione is sourced from PubChem (CID 2997295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).