5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione

C27H22Cl2N2O3 — CID 52936340

IUPAC5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1C(=Cc2c(Cl)cccc2Cl)C(=O)N(CCc2ccccc2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C27H22Cl2N2O3/c28-23-12-7-13-24(29)21(23)18-22-25(32)30(16-14-19-8-3-1-4-9-19)27(34)31(26(22)33)17-15-20-10-5-2-6-11-20/h1-13,18H,14-17H2
InChIKeyMMKULEIKBDJIAT-UHFFFAOYSA-N
MW493.39 g/mol
LogP5.65
Rot. Bonds7

About 5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione

5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 52936340) has the molecular formula C27H22Cl2N2O3 and a molecular weight of 493.39 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID52936340
Molecular FormulaC27H22Cl2N2O3
Molecular Weight493.39 g/mol
Exact Mass492.10
IUPAC Name5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1C(=Cc2c(Cl)cccc2Cl)C(=O)N(CCc2ccccc2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C27H22Cl2N2O3/c28-23-12-7-13-24(29)21(23)18-22-25(32)30(16-14-19-8-3-1-4-9-19)27(34)31(26(22)33)17-15-20-10-5-2-6-11-20/h1-13,18H,14-17H2
InChIKeyMMKULEIKBDJIAT-UHFFFAOYSA-N
XLogP5.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-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 5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione (CID 52936340) is 5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione is O=C1C(=Cc2c(Cl)cccc2Cl)C(=O)N(CCc2ccccc2)C(=O)N1CCc1ccccc1.
What is the InChIKey of 5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is MMKULEIKBDJIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O3/c28-23-12-7-13-24(29)21(23)18-22-25(32)30(16-14-19-8-3-1-4-9-19)27(34)31(26(22)33)17-15-20-10-5-2-6-11-20/h1-13,18H,14-17H2.
What are the key properties of 5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 493.39 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichlorophenyl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 52936340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).