1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C27H25N3O3 — CID 3673653

IUPAC1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN(C)c1ccc(C=C2C(=O)N(Cc3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C27H25N3O3/c1-28(2)23-15-13-20(14-16-23)17-24-25(31)29(18-21-9-5-3-6-10-21)27(33)30(26(24)32)19-22-11-7-4-8-12-22/h3-17H,18-19H2,1-2H3
InChIKeyUJMHGZIBGCRYCE-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.33
Rot. Bonds6

About 1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3673653) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3673653
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN(C)c1ccc(C=C2C(=O)N(Cc3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C27H25N3O3/c1-28(2)23-15-13-20(14-16-23)17-24-25(31)29(18-21-9-5-3-6-10-21)27(33)30(26(24)32)19-22-11-7-4-8-12-22/h3-17H,18-19H2,1-2H3
InChIKeyUJMHGZIBGCRYCE-UHFFFAOYSA-N
XLogP4.33
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-1-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6991632
(5E)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]imidazolidine-2,4-dione
CID 68648545
(5Z)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354361
3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2874189
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 54125661
2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one
CID 4047190
2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 71830005
5-[[4-(dimethylamino)phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 890668
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1307443
5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3622503
3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione
CID 69148011
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510392

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3673653) is 1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CN(C)c1ccc(C=C2C(=O)N(Cc3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is UJMHGZIBGCRYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-28(2)23-15-13-20(14-16-23)17-24-25(31)29(18-21-9-5-3-6-10-21)27(33)30(26(24)32)19-22-11-7-4-8-12-22/h3-17H,18-19H2,1-2H3.
What are the key properties of 1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 439.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3673653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).