5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione

C18H12BrClN2O4 — CID 2849948

IUPAC5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Br
InChIInChI=1S/C18H12BrClN2O4/c1-26-15-7-6-10(9-12(15)19)8-11-16(23)21-18(25)22(17(11)24)14-5-3-2-4-13(14)20/h2-9H,1H3,(H,21,23,25)
InChIKeyYSXBGXXMEIHQED-UHFFFAOYSA-N
MW435.66 g/mol
LogP3.78
Rot. Bonds3

About 5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione

5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2849948) has the molecular formula C18H12BrClN2O4 and a molecular weight of 435.66 g/mol. Its IUPAC name is 5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2849948
Molecular FormulaC18H12BrClN2O4
Molecular Weight435.66 g/mol
Exact Mass433.97
IUPAC Name5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Br
InChIInChI=1S/C18H12BrClN2O4/c1-26-15-7-6-10(9-12(15)19)8-11-16(23)21-18(25)22(17(11)24)14-5-3-2-4-13(14)20/h2-9H,1H3,(H,21,23,25)
InChIKeyYSXBGXXMEIHQED-UHFFFAOYSA-N
XLogP3.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126048322
(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126060353
(5E)-1-(2-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341958
(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126048410
(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126070569
(5E)-1-(2-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126226941
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237414
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124652668
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126102300
(5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1344229
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2274164
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126114968

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 2849948) is 5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YSXBGXXMEIHQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN2O4/c1-26-15-7-6-10(9-12(15)19)8-11-16(23)21-18(25)22(17(11)24)14-5-3-2-4-13(14)20/h2-9H,1H3,(H,21,23,25).
What are the key properties of 5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione?
5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 435.66 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2849948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).