(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C20H19BrN2O5 — CID 124551152

IUPAC(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1Br
InChIInChI=1S/C20H19BrN2O5/c1-3-12(2)28-17-7-6-13(10-16(17)21)9-15-18(24)22-20(26)23(19(15)25)11-14-5-4-8-27-14/h4-10,12H,3,11H2,1-2H3,(H,22,24,26)/b15-9+/t12-/m0/s1
InChIKeyVEYKWBFEEKZLSZ-DGGAMASNSA-N
MW447.29 g/mol
LogP3.88
Rot. Bonds6

About (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124551152) has the molecular formula C20H19BrN2O5 and a molecular weight of 447.29 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID124551152
Molecular FormulaC20H19BrN2O5
Molecular Weight447.29 g/mol
Exact Mass446.05
IUPAC Name(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1Br
InChIInChI=1S/C20H19BrN2O5/c1-3-12(2)28-17-7-6-13(10-16(17)21)9-15-18(24)22-20(26)23(19(15)25)11-14-5-4-8-27-14/h4-10,12H,3,11H2,1-2H3,(H,22,24,26)/b15-9+/t12-/m0/s1
InChIKeyVEYKWBFEEKZLSZ-DGGAMASNSA-N
XLogP3.88
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.88
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1135453
5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3635744
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378026
(5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044099
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 6174673
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378587
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379400
2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2277435
ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 126378828
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379038
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378891
(5E)-5-[(3-bromo-4-butan-2-yloxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 6068274

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 124551152) is (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1Br.
What is the InChIKey of (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is VEYKWBFEEKZLSZ-DGGAMASNSA-N. The full InChI is InChI=1S/C20H19BrN2O5/c1-3-12(2)28-17-7-6-13(10-16(17)21)9-15-18(24)22-20(26)23(19(15)25)11-14-5-4-8-27-14/h4-10,12H,3,11H2,1-2H3,(H,22,24,26)/b15-9+/t12-/m0/s1.
What are the key properties of (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 447.29 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124551152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).