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

C20H23N5O2 — CID 10406539

IUPAC2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H23N5O2/c26-18-16-6-1-2-7-17(16)19(27)25(18)11-4-3-10-23-12-14-24(15-13-23)20-21-8-5-9-22-20/h1-2,5-9H,3-4,10-15H2
InChIKeyQFMFYDYACBTMIQ-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.67
Rot. Bonds6

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

2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione (PubChem CID 10406539) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione
PubChem CID10406539
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H23N5O2/c26-18-16-6-1-2-7-17(16)19(27)25(18)11-4-3-10-23-12-14-24(15-13-23)20-21-8-5-9-22-20/h1-2,5-9H,3-4,10-15H2
InChIKeyQFMFYDYACBTMIQ-UHFFFAOYSA-N
XLogP1.67
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione (CID 10406539) is 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The InChIKey is QFMFYDYACBTMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c26-18-16-6-1-2-7-17(16)19(27)25(18)11-4-3-10-23-12-14-24(15-13-23)20-21-8-5-9-22-20/h1-2,5-9H,3-4,10-15H2.
What are the key properties of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione?
2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione has a molecular weight of 365.44 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 10406539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).