5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C15H14Br2N2O4 — CID 126051403

IUPAC5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(C)COc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1Br
InChIInChI=1S/C15H14Br2N2O4/c1-7(2)6-23-12-10(16)4-8(5-11(12)17)3-9-13(20)18-15(22)19-14(9)21/h3-5,7H,6H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyWWXGSYLWMMEYPJ-UHFFFAOYSA-N
MW446.10 g/mol
LogP3.00
Rot. Bonds4

About 5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126051403) has the molecular formula C15H14Br2N2O4 and a molecular weight of 446.10 g/mol. Its IUPAC name is 5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126051403
Molecular FormulaC15H14Br2N2O4
Molecular Weight446.10 g/mol
Exact Mass443.93
IUPAC Name5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(C)COc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1Br
InChIInChI=1S/C15H14Br2N2O4/c1-7(2)6-23-12-10(16)4-8(5-11(12)17)3-9-13(20)18-15(22)19-14(9)21/h3-5,7H,6H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyWWXGSYLWMMEYPJ-UHFFFAOYSA-N
XLogP3.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.10
LogP ≤ 53.00
H-Bond Donors ≤ 52
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'}

Analyze 5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]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

5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4116785
(5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126054123
2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 50871454
5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3641297
(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126050632
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5335495
N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126260821
5-[[3-bromo-5-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3875794
(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 107739252
5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 58609245
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5097688
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055997

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126051403) is 5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CC(C)COc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1Br.
What is the InChIKey of 5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is WWXGSYLWMMEYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2O4/c1-7(2)6-23-12-10(16)4-8(5-11(12)17)3-9-13(20)18-15(22)19-14(9)21/h3-5,7H,6H2,1-2H3,(H2,18,19,20,21,22).
What are the key properties of 5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 446.10 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126051403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).