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

C26H26N4O5 — CID 2917778

IUPAC1-(2,5-dimethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(OC)c(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)c1
InChIInChI=1S/C26H26N4O5/c1-34-20-3-4-22(35-2)21(17-20)30-24(32)26(23(31)29-25(30)33,11-5-18-7-13-27-14-8-18)12-6-19-9-15-28-16-10-19/h3-4,7-10,13-17H,5-6,11-12H2,1-2H3,(H,29,31,33)
InChIKeyZIJVKERUOINFMS-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.33
Rot. Bonds9

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

1-(2,5-dimethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2917778) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID2917778
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name1-(2,5-dimethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(OC)c(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)c1
InChIInChI=1S/C26H26N4O5/c1-34-20-3-4-22(35-2)21(17-20)30-24(32)26(23(31)29-25(30)33,11-5-18-7-13-27-14-8-18)12-6-19-9-15-28-16-10-19/h3-4,7-10,13-17H,5-6,11-12H2,1-2H3,(H,29,31,33)
InChIKeyZIJVKERUOINFMS-UHFFFAOYSA-N
XLogP3.33
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,5-dimethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 2917778) is 1-(2,5-dimethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is COc1ccc(OC)c(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZIJVKERUOINFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-34-20-3-4-22(35-2)21(17-20)30-24(32)26(23(31)29-25(30)33,11-5-18-7-13-27-14-8-18)12-6-19-9-15-28-16-10-19/h3-4,7-10,13-17H,5-6,11-12H2,1-2H3,(H,29,31,33).
What are the key properties of 1-(2,5-dimethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
1-(2,5-dimethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 474.52 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2917778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).