3,3-diphenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolidine-2,5-dione

C28H31N5O2 — CID 13476591

IUPAC3,3-diphenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolidine-2,5-dione
SMILESO=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C28H31N5O2/c34-25-22-28(23-10-3-1-4-11-23,24-12-5-2-6-13-24)26(35)33(25)17-8-7-16-31-18-20-32(21-19-31)27-29-14-9-15-30-27/h1-6,9-15H,7-8,16-22H2
InChIKeyIFVHVXAOZIGOLZ-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.12
Rot. Bonds8

About 3,3-diphenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolidine-2,5-dione

3,3-diphenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolidine-2,5-dione (PubChem CID 13476591) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3,3-diphenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,3-diphenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolidine-2,5-dione
PubChem CID13476591
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name3,3-diphenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolidine-2,5-dione
SMILESO=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C28H31N5O2/c34-25-22-28(23-10-3-1-4-11-23,24-12-5-2-6-13-24)26(35)33(25)17-8-7-16-31-18-20-32(21-19-31)27-29-14-9-15-30-27/h1-6,9-15H,7-8,16-22H2
InChIKeyIFVHVXAOZIGOLZ-UHFFFAOYSA-N
XLogP3.12
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.12
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 3,3-diphenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolidine-2,5-dione?
The IUPAC name of 3,3-diphenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolidine-2,5-dione (CID 13476591) is 3,3-diphenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3,3-diphenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3,3-diphenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolidine-2,5-dione is O=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3,3-diphenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolidine-2,5-dione?
The InChIKey is IFVHVXAOZIGOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c34-25-22-28(23-10-3-1-4-11-23,24-12-5-2-6-13-24)26(35)33(25)17-8-7-16-31-18-20-32(21-19-31)27-29-14-9-15-30-27/h1-6,9-15H,7-8,16-22H2.
What are the key properties of 3,3-diphenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolidine-2,5-dione?
3,3-diphenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolidine-2,5-dione has a molecular weight of 469.59 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 13476591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).