1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione

C19H15IN2O5 — CID 4022999

IUPAC1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3I)C2=O)c(OC)c1
InChIInChI=1S/C19H15IN2O5/c1-26-12-7-8-15(16(10-12)27-2)22-18(24)13(17(23)21-19(22)25)9-11-5-3-4-6-14(11)20/h3-10H,1-2H3,(H,21,23,25)
InChIKeyQJYZIEMRGPGBDB-UHFFFAOYSA-N
MW478.24 g/mol
LogP2.97
Rot. Bonds4

About 1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione

1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4022999) has the molecular formula C19H15IN2O5 and a molecular weight of 478.24 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID4022999
Molecular FormulaC19H15IN2O5
Molecular Weight478.24 g/mol
Exact Mass478.00
IUPAC Name1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3I)C2=O)c(OC)c1
InChIInChI=1S/C19H15IN2O5/c1-26-12-7-8-15(16(10-12)27-2)22-18(24)13(17(23)21-19(22)25)9-11-5-3-4-6-14(11)20/h3-10H,1-2H3,(H,21,23,25)
InChIKeyQJYZIEMRGPGBDB-UHFFFAOYSA-N
XLogP2.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.24
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1380844
(5Z)-1-(2,4-dimethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126100695
(2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126199953
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2288321
1-(2,4-dimethoxyphenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6815224
(5E)-1-(2,4-dimethoxyphenyl)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126071579
(5E)-1-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2246277
(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126097412
1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353274
1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4038019
(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126101497
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2261716

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 4022999) is 1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3I)C2=O)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QJYZIEMRGPGBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15IN2O5/c1-26-12-7-8-15(16(10-12)27-2)22-18(24)13(17(23)21-19(22)25)9-11-5-3-4-6-14(11)20/h3-10H,1-2H3,(H,21,23,25).
What are the key properties of 1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 478.24 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4022999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).