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

C25H24N4O3 — CID 3150867

IUPAC1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H24N4O3/c30-22-25(12-6-19-8-14-26-15-9-19,13-7-20-10-16-27-17-11-20)23(31)29(24(32)28-22)18-21-4-2-1-3-5-21/h1-5,8-11,14-17H,6-7,12-13,18H2,(H,28,30,32)
InChIKeyJHXXKVWFWGWYSN-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.31
Rot. Bonds8

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

1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3150867) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID3150867
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H24N4O3/c30-22-25(12-6-19-8-14-26-15-9-19,13-7-20-10-16-27-17-11-20)23(31)29(24(32)28-22)18-21-4-2-1-3-5-21/h1-5,8-11,14-17H,6-7,12-13,18H2,(H,28,30,32)
InChIKeyJHXXKVWFWGWYSN-UHFFFAOYSA-N
XLogP3.31
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 3150867) is 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JHXXKVWFWGWYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c30-22-25(12-6-19-8-14-26-15-9-19,13-7-20-10-16-27-17-11-20)23(31)29(24(32)28-22)18-21-4-2-1-3-5-21/h1-5,8-11,14-17H,6-7,12-13,18H2,(H,28,30,32).
What are the key properties of 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 428.49 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3150867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).