(5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione

C22H26N6O3 — CID 8572251

IUPAC(5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione
SMILESCCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C1=O
InChIInChI=1S/C22H26N6O3/c1-2-9-22(17-7-4-3-5-8-17)19(30)28(21(31)25-22)16-18(29)26-12-14-27(15-13-26)20-23-10-6-11-24-20/h3-8,10-11H,2,9,12-16H2,1H3,(H,25,31)/t22-/m0/s1
InChIKeyIBKFYAWDLFFCAL-QFIPXVFZSA-N
MW422.49 g/mol
LogP1.37
Rot. Bonds6

About (5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione

(5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione (PubChem CID 8572251) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is (5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione
PubChem CID8572251
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name(5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione
SMILESCCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C1=O
InChIInChI=1S/C22H26N6O3/c1-2-9-22(17-7-4-3-5-8-17)19(30)28(21(31)25-22)16-18(29)26-12-14-27(15-13-26)20-23-10-6-11-24-20/h3-8,10-11H,2,9,12-16H2,1H3,(H,25,31)/t22-/m0/s1
InChIKeyIBKFYAWDLFFCAL-QFIPXVFZSA-N
XLogP1.37
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione (CID 8572251) is (5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione is CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C1=O.
What is the InChIKey of (5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione?
The InChIKey is IBKFYAWDLFFCAL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-2-9-22(17-7-4-3-5-8-17)19(30)28(21(31)25-22)16-18(29)26-12-14-27(15-13-26)20-23-10-6-11-24-20/h3-8,10-11H,2,9,12-16H2,1H3,(H,25,31)/t22-/m0/s1.
What are the key properties of (5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione?
(5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione has a molecular weight of 422.49 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione is sourced from PubChem (CID 8572251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).