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

C27H25N3O3 — CID 3622503

IUPAC5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)C(=Cc3ccc(N(C)C)cc3)C(=O)N(c3cccc(C)c3)C2=O)c1
InChIInChI=1S/C27H25N3O3/c1-18-7-5-9-22(15-18)29-25(31)24(17-20-11-13-21(14-12-20)28(3)4)26(32)30(27(29)33)23-10-6-8-19(2)16-23/h5-17H,1-4H3
InChIKeyNIGANMVXPWFPQF-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.95
Rot. Bonds4

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

5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3622503) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(3-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID3622503
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)C(=Cc3ccc(N(C)C)cc3)C(=O)N(c3cccc(C)c3)C2=O)c1
InChIInChI=1S/C27H25N3O3/c1-18-7-5-9-22(15-18)29-25(31)24(17-20-11-13-21(14-12-20)28(3)4)26(32)30(27(29)33)23-10-6-8-19(2)16-23/h5-17H,1-4H3
InChIKeyNIGANMVXPWFPQF-UHFFFAOYSA-N
XLogP4.95
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 3622503) is 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(3-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(3-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1cccc(N2C(=O)C(=Cc3ccc(N(C)C)cc3)C(=O)N(c3cccc(C)c3)C2=O)c1.
What is the InChIKey of 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is NIGANMVXPWFPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-18-7-5-9-22(15-18)29-25(31)24(17-20-11-13-21(14-12-20)28(3)4)26(32)30(27(29)33)23-10-6-8-19(2)16-23/h5-17H,1-4H3.
What are the key properties of 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(3-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 439.52 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3622503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).