(5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C22H20ClN3O5 — CID 1323096

IUPAC(5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(N2CCOCC2)ccc1/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H20ClN3O5/c1-30-19-13-17(25-8-10-31-11-9-25)5-2-14(19)12-18-20(27)24-22(29)26(21(18)28)16-6-3-15(23)4-7-16/h2-7,12-13H,8-11H2,1H3,(H,24,27,29)/b18-12-
InChIKeyILLIRCZEOLUGHM-PDGQHHTCSA-N
MW441.87 g/mol
LogP2.85
Rot. Bonds4

About (5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1323096) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is (5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1323096
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC Name(5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(N2CCOCC2)ccc1/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H20ClN3O5/c1-30-19-13-17(25-8-10-31-11-9-25)5-2-14(19)12-18-20(27)24-22(29)26(21(18)28)16-6-3-15(23)4-7-16/h2-7,12-13H,8-11H2,1H3,(H,24,27,29)/b18-12-
InChIKeyILLIRCZEOLUGHM-PDGQHHTCSA-N
XLogP2.85
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126248791
(5E)-1-(3-ethoxyphenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126241365
(3Z)-6-chloro-3-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1H-indol-2-one
CID 6511886
(5E)-1-[(2-chlorophenyl)methyl]-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2188304
(5E)-1-(3,4-dimethylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126114509
1-(4-chlorophenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1419974
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4210125
(5Z)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126241936
5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1338996
(5E)-1-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323842
5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126241866
(5Z)-1-(2-methoxyphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6229481

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1323096) is (5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(N2CCOCC2)ccc1/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ILLIRCZEOLUGHM-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c1-30-19-13-17(25-8-10-31-11-9-25)5-2-14(19)12-18-20(27)24-22(29)26(21(18)28)16-6-3-15(23)4-7-16/h2-7,12-13H,8-11H2,1H3,(H,24,27,29)/b18-12-.
What are the key properties of (5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 441.87 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1323096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).