(5Z)-1-(3-chloro-4-methylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C26H24ClN3O3 — CID 1391784

About (5Z)-1-(3-chloro-4-methylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(3-chloro-4-methylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1391784) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is (5Z)-1-(3-chloro-4-methylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(3-chloro-4-methylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 1391784
• Molecular Formula: C26H24ClN3O3
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.15
• IUPAC Name: (5Z)-1-(3-chloro-4-methylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4c(C)cccc4C)c3C)C2=O)cc1Cl
• InChI: InChI=1S/C26H24ClN3O3/c1-14-9-10-20(13-22(14)27)30-25(32)21(24(31)28-26(30)33)12-19-11-17(4)29(18(19)5)23-15(2)7-6-8-16(23)3/h6-13H,1-5H3,(H,28,31,33)/b21-12-
• InChIKey: NYCYSEKHWVVVRS-MTJSOVHGSA-N
• XLogP: 5.34
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(3-chloro-4-methylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(3-chloro-4-methylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1391784) is (5Z)-1-(3-chloro-4-methylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-(3-chloro-4-methylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(3-chloro-4-methylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4c(C)cccc4C)c3C)C2=O)cc1Cl.

What is the InChIKey of (5Z)-1-(3-chloro-4-methylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is NYCYSEKHWVVVRS-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-14-9-10-20(13-22(14)27)30-25(32)21(24(31)28-26(30)33)12-19-11-17(4)29(18(19)5)23-15(2)7-6-8-16(23)3/h6-13H,1-5H3,(H,28,31,33)/b21-12-.

What are the key properties of (5Z)-1-(3-chloro-4-methylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-(3-chloro-4-methylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 461.95 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(3-chloro-4-methylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1391784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).