(5E)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C24H22BrN3O6 — CID 126240708

IUPAC(5E)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O
InChIInChI=1S/C24H22BrN3O6/c1-15-12-17(25)4-7-20(15)28-23(31)19(22(30)26-24(28)32)13-16-2-5-18(6-3-16)34-14-21(29)27-8-10-33-11-9-27/h2-7,12-13H,8-11,14H2,1H3,(H,26,30,32)/b19-13+
InChIKeyLIQTTYBAARIBDG-CPNJWEJPSA-N
MW528.36 g/mol
LogP2.66
Rot. Bonds5

About (5E)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126240708) has the molecular formula C24H22BrN3O6 and a molecular weight of 528.36 g/mol. Its IUPAC name is (5E)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126240708
Molecular FormulaC24H22BrN3O6
Molecular Weight528.36 g/mol
Exact Mass527.07
IUPAC Name(5E)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O
InChIInChI=1S/C24H22BrN3O6/c1-15-12-17(25)4-7-20(15)28-23(31)19(22(30)26-24(28)32)13-16-2-5-18(6-3-16)34-14-21(29)27-8-10-33-11-9-27/h2-7,12-13H,8-11,14H2,1H3,(H,26,30,32)/b19-13+
InChIKeyLIQTTYBAARIBDG-CPNJWEJPSA-N
XLogP2.66
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
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

(5E)-1-(2,3-dichlorophenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126237371
(5E)-1-(3,4-dimethylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126243606
(5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126388760
(5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126252926
(5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 126386617
(5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126104937
2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 21377552
(5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126386597
propan-2-yl 2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193321
(5Z)-5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126215902
2-[4-[[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 3429249
2-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 7372437

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126240708) is (5E)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O.
What is the InChIKey of (5E)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LIQTTYBAARIBDG-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H22BrN3O6/c1-15-12-17(25)4-7-20(15)28-23(31)19(22(30)26-24(28)32)13-16-2-5-18(6-3-16)34-14-21(29)27-8-10-33-11-9-27/h2-7,12-13H,8-11,14H2,1H3,(H,26,30,32)/b19-13+.
What are the key properties of (5E)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 528.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126240708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).