2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione

C22H24N6O3 — CID 122343794

IUPAC2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C22H24N6O3/c29-19(15-28-20(30)16-5-1-2-6-17(16)21(28)31)26-13-11-25(12-14-26)18-7-8-23-22(24-18)27-9-3-4-10-27/h1-2,5-8H,3-4,9-15H2
InChIKeyMBKSUWDTVOBBCO-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.02
Rot. Bonds4

About 2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione

2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 122343794) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID122343794
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C22H24N6O3/c29-19(15-28-20(30)16-5-1-2-6-17(16)21(28)31)26-13-11-25(12-14-26)18-7-8-23-22(24-18)27-9-3-4-10-27/h1-2,5-8H,3-4,9-15H2
InChIKeyMBKSUWDTVOBBCO-UHFFFAOYSA-N
XLogP1.02
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-1-yl-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343780
2-cyclopentyl-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343767
1-morpholin-4-yl-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154829686
2-[2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 122333532
N-phenyl-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921957
2-(1H-indol-3-yl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344019
2-(4-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344107
2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344113
2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343900
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112898909
(2-bromophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344318
2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121023220

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione (CID 122343794) is 2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione is O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ccnc(N3CCCC3)n2)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is MBKSUWDTVOBBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c29-19(15-28-20(30)16-5-1-2-6-17(16)21(28)31)26-13-11-25(12-14-26)18-7-8-23-22(24-18)27-9-3-4-10-27/h1-2,5-8H,3-4,9-15H2.
What are the key properties of 2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 420.47 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 122343794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).