(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

C24H20N4O6 — CID 5345595

IUPAC(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C2=O)cc1
InChIInChI=1S/C24H20N4O6/c1-14-12-16(15(2)26(14)17-4-6-19(7-5-17)28(32)33)13-21-22(29)25-24(31)27(23(21)30)18-8-10-20(34-3)11-9-18/h4-13H,1-3H3,(H,25,29,31)/b21-13-
InChIKeyKSKXZSRQSWQZTB-BKUYFWCQSA-N
MW460.45 g/mol
LogP3.68
Rot. Bonds5

About (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5345595) has the molecular formula C24H20N4O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID5345595
Molecular FormulaC24H20N4O6
Molecular Weight460.45 g/mol
Exact Mass460.14
IUPAC Name(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C2=O)cc1
InChIInChI=1S/C24H20N4O6/c1-14-12-16(15(2)26(14)17-4-6-19(7-5-17)28(32)33)13-21-22(29)25-24(31)27(23(21)30)18-8-10-20(34-3)11-9-18/h4-13H,1-3H3,(H,25,29,31)/b21-13-
InChIKeyKSKXZSRQSWQZTB-BKUYFWCQSA-N
XLogP3.68
TPSA123.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.68
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': 'pyrrole_A(118)', '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-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1109660
(5Z)-5-[[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1329514
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)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1384184
(5E)-5-[[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126398819
[4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]phenyl] acetate
CID 5441969
(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126135445
5-[[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1331472
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3338687
1-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3121478
(5E)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126246231
[4-[3-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate
CID 5441970

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 5345595) is (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KSKXZSRQSWQZTB-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H20N4O6/c1-14-12-16(15(2)26(14)17-4-6-19(7-5-17)28(32)33)13-21-22(29)25-24(31)27(23(21)30)18-8-10-20(34-3)11-9-18/h4-13H,1-3H3,(H,25,29,31)/b21-13-.
What are the key properties of (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 460.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5345595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).