(5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C23H22BrN3O4 — CID 126104937

IUPAC(5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2C)C1=O
InChIInChI=1S/C23H22BrN3O4/c1-14-12-18(26-7-9-31-10-8-26)5-3-16(14)13-19-21(28)25-23(30)27(22(19)29)20-6-4-17(24)11-15(20)2/h3-6,11-13H,7-10H2,1-2H3,(H,25,28,30)/b19-13+
InChIKeyPIWKKVJLUBMZNO-CPNJWEJPSA-N
MW484.35 g/mol
LogP3.57
Rot. Bonds3

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

(5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126104937) has the molecular formula C23H22BrN3O4 and a molecular weight of 484.35 g/mol. Its IUPAC name is (5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126104937
Molecular FormulaC23H22BrN3O4
Molecular Weight484.35 g/mol
Exact Mass483.08
IUPAC Name(5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2C)C1=O
InChIInChI=1S/C23H22BrN3O4/c1-14-12-18(26-7-9-31-10-8-26)5-3-16(14)13-19-21(28)25-23(30)27(22(19)29)20-6-4-17(24)11-15(20)2/h3-6,11-13H,7-10H2,1-2H3,(H,25,28,30)/b19-13+
InChIKeyPIWKKVJLUBMZNO-CPNJWEJPSA-N
XLogP3.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 53.57
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': 'anil_di_alk_B(251)', '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)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1302770
(5E)-1-(3,4-dimethylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126114509
(5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126082050
(5E)-1-(2,3-dichlorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114223
(5E)-1-(3-bromophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126248791
1-(3,4-dimethylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3298178
(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
(5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2187476
(5E)-1-(4-bromo-2-methylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258590
(5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323096
(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21233806
(5E)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126399758

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126104937) is (5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2C)C1=O.
What is the InChIKey of (5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is PIWKKVJLUBMZNO-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H22BrN3O4/c1-14-12-18(26-7-9-31-10-8-26)5-3-16(14)13-19-21(28)25-23(30)27(22(19)29)20-6-4-17(24)11-15(20)2/h3-6,11-13H,7-10H2,1-2H3,(H,25,28,30)/b19-13+.
What are the key properties of (5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 484.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126104937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).