5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

C23H22N4O6 — CID 4974773

IUPAC5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCc2ccccc2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C23H22N4O6/c28-21-19(22(29)26(23(30)24-21)9-8-16-4-2-1-3-5-16)15-17-14-18(27(31)32)6-7-20(17)25-10-12-33-13-11-25/h1-7,14-15H,8-13H2,(H,24,28,30)
InChIKeyGHNKANYQAUDYJU-UHFFFAOYSA-N
MW450.45 g/mol
LogP2.14
Rot. Bonds6

About 5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 4974773) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID4974773
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCc2ccccc2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C23H22N4O6/c28-21-19(22(29)26(23(30)24-21)9-8-16-4-2-1-3-5-16)15-17-14-18(27(31)32)6-7-20(17)25-10-12-33-13-11-25/h1-7,14-15H,8-13H2,(H,24,28,30)
InChIKeyGHNKANYQAUDYJU-UHFFFAOYSA-N
XLogP2.14
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione
CID 66522383
(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 126015358
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 66522443
(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650398
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 66522573
(5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 66522422
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 66522469
1-(furan-2-ylmethyl)-5-[(2-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4304218
(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126204016
5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522336
(5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2293133

Frequently Asked Questions

What is the IUPAC name of 5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione (CID 4974773) is 5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of 5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GHNKANYQAUDYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6/c28-21-19(22(29)26(23(30)24-21)9-8-16-4-2-1-3-5-16)15-17-14-18(27(31)32)6-7-20(17)25-10-12-33-13-11-25/h1-7,14-15H,8-13H2,(H,24,28,30).
What are the key properties of 5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 450.45 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4974773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).