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

C21H20FN3O3 — CID 1325392

IUPAC(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCN(C)c1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C21H20FN3O3/c1-24(2)17-9-5-15(6-10-17)13-18-19(26)23-21(28)25(20(18)27)12-11-14-3-7-16(22)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,23,26,28)/b18-13+
InChIKeyDUOAHXDWDOWUJX-QGOAFFKASA-N
MW381.41 g/mol
LogP2.60
Rot. Bonds5

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

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 1325392) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
PubChem CID1325392
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCN(C)c1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C21H20FN3O3/c1-24(2)17-9-5-15(6-10-17)13-18-19(26)23-21(28)25(20(18)27)12-11-14-3-7-16(22)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,23,26,28)/b18-13+
InChIKeyDUOAHXDWDOWUJX-QGOAFFKASA-N
XLogP2.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
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 (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione (CID 1325392) is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione is CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is DUOAHXDWDOWUJX-QGOAFFKASA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-24(2)17-9-5-15(6-10-17)13-18-19(26)23-21(28)25(20(18)27)12-11-14-3-7-16(22)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,23,26,28)/b18-13+.
What are the key properties of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 381.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1325392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).