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

C24H19N3O6 — CID 1109552

IUPAC1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)c1
InChIInChI=1S/C24H19N3O6/c1-13-8-14(2)10-17(9-13)26-23(29)20(22(28)25-24(26)30)12-18-6-7-21(33-18)19-11-16(27(31)32)5-4-15(19)3/h4-12H,1-3H3,(H,25,28,30)
InChIKeyNRKGKUGNRANRLD-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.45
Rot. Bonds4

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

1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1109552) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1109552
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Name1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)c1
InChIInChI=1S/C24H19N3O6/c1-13-8-14(2)10-17(9-13)26-23(29)20(22(28)25-24(26)30)12-18-6-7-21(33-18)19-11-16(27(31)32)5-4-15(19)3/h4-12H,1-3H3,(H,25,28,30)
InChIKeyNRKGKUGNRANRLD-UHFFFAOYSA-N
XLogP4.45
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.45
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'}

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Related Compounds

1-(3,4-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1344172
(4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2264914
1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109592
(5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 44784507
(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126017600
(5E)-1-(4-bromophenyl)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98114738
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126397281
5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3121450
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2263705
1-(3,4-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1338067
(5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2300372
(5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126253247

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1109552) is 1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is NRKGKUGNRANRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c1-13-8-14(2)10-17(9-13)26-23(29)20(22(28)25-24(26)30)12-18-6-7-21(33-18)19-11-16(27(31)32)5-4-15(19)3/h4-12H,1-3H3,(H,25,28,30).
What are the key properties of 1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 445.43 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1109552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).