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

C23H22ClN3O5 — CID 2188304

IUPAC(5E)-1-[(2-chlorophenyl)methyl]-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(Cc2ccccc2Cl)C1=O
InChIInChI=1S/C23H22ClN3O5/c1-31-20-13-17(26-8-10-32-11-9-26)7-6-15(20)12-18-21(28)25-23(30)27(22(18)29)14-16-4-2-3-5-19(16)24/h2-7,12-13H,8-11,14H2,1H3,(H,25,28,30)/b18-12+
InChIKeyYWLSOCHLLAXBAQ-LDADJPATSA-N
MW455.90 g/mol
LogP2.85
Rot. Bonds5

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

(5E)-1-[(2-chlorophenyl)methyl]-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2188304) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is (5E)-1-[(2-chlorophenyl)methyl]-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[(2-chlorophenyl)methyl]-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2188304
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name(5E)-1-[(2-chlorophenyl)methyl]-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(Cc2ccccc2Cl)C1=O
InChIInChI=1S/C23H22ClN3O5/c1-31-20-13-17(26-8-10-32-11-9-26)7-6-15(20)12-18-21(28)25-23(30)27(22(18)29)14-16-4-2-3-5-19(16)24/h2-7,12-13H,8-11,14H2,1H3,(H,25,28,30)/b18-12+
InChIKeyYWLSOCHLLAXBAQ-LDADJPATSA-N
XLogP2.85
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
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

(5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323096
(5Z)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126241936
(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
1,3-diethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1275837
(3Z)-6-chloro-3-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1H-indol-2-one
CID 6511886
5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2893043
(5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2293133
5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126241866
(5Z)-3-ethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126243731
(5E)-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126251414
(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 (5E)-1-[(2-chlorophenyl)methyl]-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[(2-chlorophenyl)methyl]-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2188304) is (5E)-1-[(2-chlorophenyl)methyl]-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[(2-chlorophenyl)methyl]-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[(2-chlorophenyl)methyl]-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(Cc2ccccc2Cl)C1=O.
What is the InChIKey of (5E)-1-[(2-chlorophenyl)methyl]-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is YWLSOCHLLAXBAQ-LDADJPATSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-31-20-13-17(26-8-10-32-11-9-26)7-6-15(20)12-18-21(28)25-23(30)27(22(18)29)14-16-4-2-3-5-19(16)24/h2-7,12-13H,8-11,14H2,1H3,(H,25,28,30)/b18-12+.
What are the key properties of (5E)-1-[(2-chlorophenyl)methyl]-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-[(2-chlorophenyl)methyl]-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 455.90 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[(2-chlorophenyl)methyl]-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2188304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).