2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylpyrimidin-5-yl)oxyisoindole-1,3-dione

C21H20N6O5 — CID 134580231

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylpyrimidin-5-yl)oxyisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(Oc4cnc(N5CCNCC5)nc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H20N6O5/c28-17-4-3-16(18(29)25-17)27-19(30)14-2-1-12(9-15(14)20(27)31)32-13-10-23-21(24-11-13)26-7-5-22-6-8-26/h1-2,9-11,16,22H,3-8H2,(H,25,28,29)
InChIKeySCRSXWASDWOZFJ-UHFFFAOYSA-N
MW436.43 g/mol
LogP0.08
Rot. Bonds4

About 2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylpyrimidin-5-yl)oxyisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylpyrimidin-5-yl)oxyisoindole-1,3-dione (PubChem CID 134580231) has the molecular formula C21H20N6O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylpyrimidin-5-yl)oxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylpyrimidin-5-yl)oxyisoindole-1,3-dione
PubChem CID134580231
Molecular FormulaC21H20N6O5
Molecular Weight436.43 g/mol
Exact Mass436.15
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylpyrimidin-5-yl)oxyisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(Oc4cnc(N5CCNCC5)nc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H20N6O5/c28-17-4-3-16(18(29)25-17)27-19(30)14-2-1-12(9-15(14)20(27)31)32-13-10-23-21(24-11-13)26-7-5-22-6-8-26/h1-2,9-11,16,22H,3-8H2,(H,25,28,29)
InChIKeySCRSXWASDWOZFJ-UHFFFAOYSA-N
XLogP0.08
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
5-(2-chloroethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 135147131
2-(2,6-dioxopiperidin-3-yl)-5-[4-(ethylamino)phenoxy]isoindole-1,3-dione
CID 174183634
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;ethane;prop-1-ene
CID 142368742
5-[2-(azetidin-3-yloxy)ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156867219
5-(3,3-difluorobutoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167763432
8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyoctanal
CID 170704041
2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione;ethane
CID 156709609
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride
CID 166064309
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 156828351
5-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentoxy]pentanal
CID 134489138

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylpyrimidin-5-yl)oxyisoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylpyrimidin-5-yl)oxyisoindole-1,3-dione (CID 134580231) is 2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylpyrimidin-5-yl)oxyisoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylpyrimidin-5-yl)oxyisoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylpyrimidin-5-yl)oxyisoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(Oc4cnc(N5CCNCC5)nc4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylpyrimidin-5-yl)oxyisoindole-1,3-dione?
The InChIKey is SCRSXWASDWOZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O5/c28-17-4-3-16(18(29)25-17)27-19(30)14-2-1-12(9-15(14)20(27)31)32-13-10-23-21(24-11-13)26-7-5-22-6-8-26/h1-2,9-11,16,22H,3-8H2,(H,25,28,29).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylpyrimidin-5-yl)oxyisoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylpyrimidin-5-yl)oxyisoindole-1,3-dione has a molecular weight of 436.43 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylpyrimidin-5-yl)oxyisoindole-1,3-dione is sourced from PubChem (CID 134580231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).