1-(2-phenylethyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

C26H26N4O3 — CID 2947705

IUPAC1-(2-phenylethyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C26H26N4O3/c31-23-26(13-6-21-8-15-27-16-9-21,14-7-22-10-17-28-18-11-22)24(32)30(25(33)29-23)19-12-20-4-2-1-3-5-20/h1-5,8-11,15-18H,6-7,12-14,19H2,(H,29,31,33)
InChIKeySJSRBZNEGNDKOH-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.35
Rot. Bonds9

About 1-(2-phenylethyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

1-(2-phenylethyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2947705) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-(2-phenylethyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-phenylethyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID2947705
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name1-(2-phenylethyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C26H26N4O3/c31-23-26(13-6-21-8-15-27-16-9-21,14-7-22-10-17-28-18-11-22)24(32)30(25(33)29-23)19-12-20-4-2-1-3-5-20/h1-5,8-11,15-18H,6-7,12-14,19H2,(H,29,31,33)
InChIKeySJSRBZNEGNDKOH-UHFFFAOYSA-N
XLogP3.35
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-phenylethyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 2947705) is 1-(2-phenylethyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-phenylethyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-phenylethyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1CCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is SJSRBZNEGNDKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c31-23-26(13-6-21-8-15-27-16-9-21,14-7-22-10-17-28-18-11-22)24(32)30(25(33)29-23)19-12-20-4-2-1-3-5-20/h1-5,8-11,15-18H,6-7,12-14,19H2,(H,29,31,33).
What are the key properties of 1-(2-phenylethyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
1-(2-phenylethyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 442.52 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2947705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).