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

C17H16Br2N2O4 — CID 6849225

IUPAC1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H16Br2N2O4/c18-12-7-9(8-13(19)14(12)22)6-11-15(23)20-17(25)21(16(11)24)10-4-2-1-3-5-10/h6-8,10,22H,1-5H2,(H,20,23,25)
InChIKeyCAWJYXWBABANQM-UHFFFAOYSA-N
MW472.13 g/mol
LogP3.71
Rot. Bonds2

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

1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6849225) has the molecular formula C17H16Br2N2O4 and a molecular weight of 472.13 g/mol. Its IUPAC name is 1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6849225
Molecular FormulaC17H16Br2N2O4
Molecular Weight472.13 g/mol
Exact Mass469.95
IUPAC Name1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H16Br2N2O4/c18-12-7-9(8-13(19)14(12)22)6-11-15(23)20-17(25)21(16(11)24)10-4-2-1-3-5-10/h6-8,10,22H,1-5H2,(H,20,23,25)
InChIKeyCAWJYXWBABANQM-UHFFFAOYSA-N
XLogP3.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.13
LogP ≤ 53.71
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'}

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Related Compounds

(5Z)-3-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126092252
(5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 1325241
(5Z)-1-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 18531630
1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6797022
(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 1325464
5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 4042913
1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3272756
3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3544077
5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3707640
1-cyclohexyl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2870590
5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3689511
5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3498329

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 6849225) is 1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is CAWJYXWBABANQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O4/c18-12-7-9(8-13(19)14(12)22)6-11-15(23)20-17(25)21(16(11)24)10-4-2-1-3-5-10/h6-8,10,22H,1-5H2,(H,20,23,25).
What are the key properties of 1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 472.13 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6849225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).