(5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C22H20FN3O4 — CID 126082050

IUPAC(5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C22H20FN3O4/c1-14-12-16(25-8-10-30-11-9-25)7-6-15(14)13-17-20(27)24-22(29)26(21(17)28)19-5-3-2-4-18(19)23/h2-7,12-13H,8-11H2,1H3,(H,24,27,29)/b17-13+
InChIKeyTXHGGRXEKMNTKL-GHRIWEEISA-N
MW409.42 g/mol
LogP2.64
Rot. Bonds3

About (5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126082050) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is (5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126082050
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Name(5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C22H20FN3O4/c1-14-12-16(25-8-10-30-11-9-25)7-6-15(14)13-17-20(27)24-22(29)26(21(17)28)19-5-3-2-4-18(19)23/h2-7,12-13H,8-11H2,1H3,(H,24,27,29)/b17-13+
InChIKeyTXHGGRXEKMNTKL-GHRIWEEISA-N
XLogP2.64
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5E)-1-(3,4-dimethylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126114509
(5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126104937
(5Z)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1302770
(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21233806
(5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2481172
(5E)-1-(2,3-dichlorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114223
1-(3,4-dimethylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3298178
(5Z)-1-(2-methoxyphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6229481
(5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2187476
(5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323096
(5E)-1-(2,3-dichlorophenyl)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126103879
1-(2-fluorophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2898698

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126082050) is (5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2F)C1=O.
What is the InChIKey of (5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is TXHGGRXEKMNTKL-GHRIWEEISA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-14-12-16(25-8-10-30-11-9-25)7-6-15(14)13-17-20(27)24-22(29)26(21(17)28)19-5-3-2-4-18(19)23/h2-7,12-13H,8-11H2,1H3,(H,24,27,29)/b17-13+.
What are the key properties of (5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 409.42 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126082050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).