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

C22H15N3O6 — CID 1109592

IUPAC1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc1
InChIInChI=1S/C22H15N3O6/c1-13-2-6-15(7-3-13)24-21(27)18(20(26)23-22(24)28)12-17-10-11-19(31-17)14-4-8-16(9-5-14)25(29)30/h2-12H,1H3,(H,23,26,28)
InChIKeyYAIOXFFXFLGIRP-UHFFFAOYSA-N
MW417.38 g/mol
LogP3.83
Rot. Bonds4

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

1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1109592) has the molecular formula C22H15N3O6 and a molecular weight of 417.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1109592
Molecular FormulaC22H15N3O6
Molecular Weight417.38 g/mol
Exact Mass417.10
IUPAC Name1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc1
InChIInChI=1S/C22H15N3O6/c1-13-2-6-15(7-3-13)24-21(27)18(20(26)23-22(24)28)12-17-10-11-19(31-17)14-4-8-16(9-5-14)25(29)30/h2-12H,1H3,(H,23,26,28)
InChIKeyYAIOXFFXFLGIRP-UHFFFAOYSA-N
XLogP3.83
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 53.83
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2208474
(5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 44784507
1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109552
5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3588939
1-(3,4-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1344172
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2254558
1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3592544
(5E)-1-(4-bromophenyl)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98114738
(4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317313
1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341344
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2263705

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1109592) is 1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is YAIOXFFXFLGIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O6/c1-13-2-6-15(7-3-13)24-21(27)18(20(26)23-22(24)28)12-17-10-11-19(31-17)14-4-8-16(9-5-14)25(29)30/h2-12H,1H3,(H,23,26,28).
What are the key properties of 1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 417.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1109592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).