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

C21H17Br3N2O4 — CID 126055997

IUPAC(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(C)COc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C21H17Br3N2O4/c1-11(2)10-30-18-12(7-14(23)9-17(18)24)8-16-19(27)25-21(29)26(20(16)28)15-5-3-13(22)4-6-15/h3-9,11H,10H2,1-2H3,(H,25,27,29)/b16-8+
InChIKeyWSVWEMPVFXRBKF-LZYBPNLTSA-N
MW601.09 g/mol
LogP5.68
Rot. Bonds5

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

(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126055997) has the molecular formula C21H17Br3N2O4 and a molecular weight of 601.09 g/mol. Its IUPAC name is (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126055997
Molecular FormulaC21H17Br3N2O4
Molecular Weight601.09 g/mol
Exact Mass597.87
IUPAC Name(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(C)COc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C21H17Br3N2O4/c1-11(2)10-30-18-12(7-14(23)9-17(18)24)8-16-19(27)25-21(29)26(20(16)28)15-5-3-13(22)4-6-15/h3-9,11H,10H2,1-2H3,(H,25,27,29)/b16-8+
InChIKeyWSVWEMPVFXRBKF-LZYBPNLTSA-N
XLogP5.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.09
LogP ≤ 55.68
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

(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126050632
(5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126052228
(5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126054123
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126049531
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126056505
(5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126059189
2-[2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126277840
(5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126056007
[2,4-dibromo-6-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126081916
2-[2,4-dibromo-6-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126275036
(5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126050847
(5E)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126054248

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126055997) is (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CC(C)COc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is WSVWEMPVFXRBKF-LZYBPNLTSA-N. The full InChI is InChI=1S/C21H17Br3N2O4/c1-11(2)10-30-18-12(7-14(23)9-17(18)24)8-16-19(27)25-21(29)26(20(16)28)15-5-3-13(22)4-6-15/h3-9,11H,10H2,1-2H3,(H,25,27,29)/b16-8+.
What are the key properties of (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 601.09 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126055997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).