2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione

C19H18BrN5O3 — CID 126562173

IUPAC2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCON=C1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C19H18BrN5O3/c20-13-11-21-19(22-12-13)24-7-5-14(6-8-24)23-28-10-9-25-17(26)15-3-1-2-4-16(15)18(25)27/h1-4,11-12H,5-10H2
InChIKeyFPINHIJNOKRGEN-UHFFFAOYSA-N
MW444.29 g/mol
LogP2.51
Rot. Bonds5

About 2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione

2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione (PubChem CID 126562173) has the molecular formula C19H18BrN5O3 and a molecular weight of 444.29 g/mol. Its IUPAC name is 2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione
PubChem CID126562173
Molecular FormulaC19H18BrN5O3
Molecular Weight444.29 g/mol
Exact Mass443.06
IUPAC Name2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCON=C1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C19H18BrN5O3/c20-13-11-21-19(22-12-13)24-7-5-14(6-8-24)23-28-10-9-25-17(26)15-3-1-2-4-16(15)18(25)27/h1-4,11-12H,5-10H2
InChIKeyFPINHIJNOKRGEN-UHFFFAOYSA-N
XLogP2.51
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 46463580
2-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]isoindole-1,3-dione
CID 126469357
1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine
CID 126562046
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119813
2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione
CID 166690607
2-(2-hydroperoxyethyl)isoindole-1,3-dione
CID 144780934
2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane
CID 91468658
[3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol
CID 126564839
3-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 154828902
2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 163346191
2-[2-[2-(2-bromoethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 13028612

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione (CID 126562173) is 2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCON=C1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione?
The InChIKey is FPINHIJNOKRGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O3/c20-13-11-21-19(22-12-13)24-7-5-14(6-8-24)23-28-10-9-25-17(26)15-3-1-2-4-16(15)18(25)27/h1-4,11-12H,5-10H2.
What are the key properties of 2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione?
2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione has a molecular weight of 444.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-ylidene]amino]oxyethyl]isoindole-1,3-dione is sourced from PubChem (CID 126562173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).