(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione

C21H17BrN2O5 — CID 2251529

IUPAC(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc4c(cc3Br)OCO4)C2=O)cc1
InChIInChI=1S/C21H17BrN2O5/c1-11(2)12-3-5-14(6-4-12)24-20(26)15(19(25)23-21(24)27)7-13-8-17-18(9-16(13)22)29-10-28-17/h3-9,11H,10H2,1-2H3,(H,23,25,27)/b15-7+
InChIKeyGZNXVPJIYWBSJV-VIZOYTHASA-N
MW457.28 g/mol
LogP3.97
Rot. Bonds3

About (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2251529) has the molecular formula C21H17BrN2O5 and a molecular weight of 457.28 g/mol. Its IUPAC name is (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2251529
Molecular FormulaC21H17BrN2O5
Molecular Weight457.28 g/mol
Exact Mass456.03
IUPAC Name(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc4c(cc3Br)OCO4)C2=O)cc1
InChIInChI=1S/C21H17BrN2O5/c1-11(2)12-3-5-14(6-4-12)24-20(26)15(19(25)23-21(24)27)7-13-8-17-18(9-16(13)22)29-10-28-17/h3-9,11H,10H2,1-2H3,(H,23,25,27)/b15-7+
InChIKeyGZNXVPJIYWBSJV-VIZOYTHASA-N
XLogP3.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.97
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

5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362767
(5Z)-1-(4-ethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126118131
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 2261730
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126229543
5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 6614915
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126396207
(4E)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 2250918
(5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126104208
5-[(2-bromophenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2884126
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124532105
5-[(4-ethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 1359018
1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4310521

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione (CID 2251529) is (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione is CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc4c(cc3Br)OCO4)C2=O)cc1.
What is the InChIKey of (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GZNXVPJIYWBSJV-VIZOYTHASA-N. The full InChI is InChI=1S/C21H17BrN2O5/c1-11(2)12-3-5-14(6-4-12)24-20(26)15(19(25)23-21(24)27)7-13-8-17-18(9-16(13)22)29-10-28-17/h3-9,11H,10H2,1-2H3,(H,23,25,27)/b15-7+.
What are the key properties of (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 457.28 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2251529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).