2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

C20H20BrN5O3 — CID 46463580

IUPAC2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C20H20BrN5O3/c21-14-12-22-20(23-13-14)25-10-8-24(9-11-25)17(27)6-3-7-26-18(28)15-4-1-2-5-16(15)19(26)29/h1-2,4-5,12-13H,3,6-11H2
InChIKeyYWRXNVYHUQOOJY-UHFFFAOYSA-N
MW458.32 g/mol
LogP1.96
Rot. Bonds5

About 2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 46463580) has the molecular formula C20H20BrN5O3 and a molecular weight of 458.32 g/mol. Its IUPAC name is 2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID46463580
Molecular FormulaC20H20BrN5O3
Molecular Weight458.32 g/mol
Exact Mass457.07
IUPAC Name2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C20H20BrN5O3/c21-14-12-22-20(23-13-14)25-10-8-24(9-11-25)17(27)6-3-7-26-18(28)15-4-1-2-5-16(15)19(26)29/h1-2,4-5,12-13H,3,6-11H2
InChIKeyYWRXNVYHUQOOJY-UHFFFAOYSA-N
XLogP1.96
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 51.96
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-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 9079094
2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 122343491
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 122334965
2-[4-oxo-4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 108536450
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4810972
2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 108755320
2-[4-[4-(5-methyl-1,2-oxazol-3-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 110422399
2-[4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108569620
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 46463580) is 2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is YWRXNVYHUQOOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3/c21-14-12-22-20(23-13-14)25-10-8-24(9-11-25)17(27)6-3-7-26-18(28)15-4-1-2-5-16(15)19(26)29/h1-2,4-5,12-13H,3,6-11H2.
What are the key properties of 2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 458.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 46463580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).