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

C26H26N4O4 — CID 2918174

IUPAC1-(2-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1N1C(=O)NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O
InChIInChI=1S/C26H26N4O4/c1-2-34-22-6-4-3-5-21(22)30-24(32)26(23(31)29-25(30)33,13-7-19-9-15-27-16-10-19)14-8-20-11-17-28-18-12-20/h3-6,9-12,15-18H,2,7-8,13-14H2,1H3,(H,29,31,33)
InChIKeyUCYNFHPNROQCAA-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.71
Rot. Bonds9

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

1-(2-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2918174) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID2918174
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name1-(2-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1N1C(=O)NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O
InChIInChI=1S/C26H26N4O4/c1-2-34-22-6-4-3-5-21(22)30-24(32)26(23(31)29-25(30)33,13-7-19-9-15-27-16-10-19)14-8-20-11-17-28-18-12-20/h3-6,9-12,15-18H,2,7-8,13-14H2,1H3,(H,29,31,33)
InChIKeyUCYNFHPNROQCAA-UHFFFAOYSA-N
XLogP3.71
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 2918174) is 1-(2-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is CCOc1ccccc1N1C(=O)NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O.
What is the InChIKey of 1-(2-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is UCYNFHPNROQCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-2-34-22-6-4-3-5-21(22)30-24(32)26(23(31)29-25(30)33,13-7-19-9-15-27-16-10-19)14-8-20-11-17-28-18-12-20/h3-6,9-12,15-18H,2,7-8,13-14H2,1H3,(H,29,31,33).
What are the key properties of 1-(2-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
1-(2-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 458.52 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2918174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).