(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione

C22H21BrN2O6 — CID 126015342

IUPAC(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
SMILESCOCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Br)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C22H21BrN2O6/c1-29-10-9-24-20(26)16(11-14-12-18(30-2)19(31-3)13-17(14)23)21(27)25(22(24)28)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3/b16-11-
InChIKeyFAYWDMOAYIQFST-WJDWOHSUSA-N
MW489.32 g/mol
LogP3.49
Rot. Bonds7

About (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126015342) has the molecular formula C22H21BrN2O6 and a molecular weight of 489.32 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID126015342
Molecular FormulaC22H21BrN2O6
Molecular Weight489.32 g/mol
Exact Mass488.06
IUPAC Name(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
SMILESCOCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Br)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C22H21BrN2O6/c1-29-10-9-24-20(26)16(11-14-12-18(30-2)19(31-3)13-17(14)23)21(27)25(22(24)28)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3/b16-11-
InChIKeyFAYWDMOAYIQFST-WJDWOHSUSA-N
XLogP3.49
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(furan-2-ylmethylidene)-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126021521
(5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126027546
(5Z)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126025920
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2853414
(5Z)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126022119
(5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126021819
5-[(2,4-dimethoxyphenyl)methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione
CID 1047652
(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323050
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4027046
(5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126024745
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126381758
2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid
CID 126120616

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione (CID 126015342) is (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione is COCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Br)C(=O)N(c2ccccc2)C1=O.
What is the InChIKey of (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is FAYWDMOAYIQFST-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H21BrN2O6/c1-29-10-9-24-20(26)16(11-14-12-18(30-2)19(31-3)13-17(14)23)21(27)25(22(24)28)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3/b16-11-.
What are the key properties of (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 489.32 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126015342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).