2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione

C21H22N4O4 — CID 90558819

IUPAC2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCC(Oc2ncccn2)CC1
InChIInChI=1S/C21H22N4O4/c26-18(24-13-8-15(9-14-24)29-21-22-10-4-11-23-21)7-3-12-25-19(27)16-5-1-2-6-17(16)20(25)28/h1-2,4-6,10-11,15H,3,7-9,12-14H2
InChIKeyYZVKBCOVJYZADI-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.92
Rot. Bonds6

About 2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione

2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione (PubChem CID 90558819) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione
PubChem CID90558819
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCC(Oc2ncccn2)CC1
InChIInChI=1S/C21H22N4O4/c26-18(24-13-8-15(9-14-24)29-21-22-10-4-11-23-21)7-3-12-25-19(27)16-5-1-2-6-17(16)20(25)28/h1-2,4-6,10-11,15H,3,7-9,12-14H2
InChIKeyYZVKBCOVJYZADI-UHFFFAOYSA-N
XLogP1.92
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297
2-[4-oxo-4-(4-quinoxalin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione
CID 90560034
2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione
CID 122267578
2-[11-(3-methoxypyrrolidin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 108754184
1-(4-pyrimidin-2-yloxypiperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 131897012
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 110397075
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110867879
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
2-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 35348582
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8803181

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione (CID 90558819) is 2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCC(Oc2ncccn2)CC1.
What is the InChIKey of 2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione?
The InChIKey is YZVKBCOVJYZADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-18(24-13-8-15(9-14-24)29-21-22-10-4-11-23-21)7-3-12-25-19(27)16-5-1-2-6-17(16)20(25)28/h1-2,4-6,10-11,15H,3,7-9,12-14H2.
What are the key properties of 2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione?
2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione has a molecular weight of 394.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 90558819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).