(5Z)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C22H20BrN3O4 — CID 1302770

IUPAC(5Z)-1-(3-bromophenyl)-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(c2cccc(Br)c2)C1=O
InChIInChI=1S/C22H20BrN3O4/c1-14-11-17(25-7-9-30-10-8-25)6-5-15(14)12-19-20(27)24-22(29)26(21(19)28)18-4-2-3-16(23)13-18/h2-6,11-13H,7-10H2,1H3,(H,24,27,29)/b19-12-
InChIKeyKLTUDRTXWGIJJR-UNOMPAQXSA-N
MW470.32 g/mol
LogP3.26
Rot. Bonds3

About (5Z)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1302770) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is (5Z)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1302770
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC Name(5Z)-1-(3-bromophenyl)-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(c2cccc(Br)c2)C1=O
InChIInChI=1S/C22H20BrN3O4/c1-14-11-17(25-7-9-30-10-8-25)6-5-15(14)12-19-20(27)24-22(29)26(21(19)28)18-4-2-3-16(23)13-18/h2-6,11-13H,7-10H2,1H3,(H,24,27,29)/b19-12-
InChIKeyKLTUDRTXWGIJJR-UNOMPAQXSA-N
XLogP3.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.26
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

(5E)-1-(3,4-dimethylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126114509
(5E)-1-(3-bromophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126248791
(5E)-1-(4-bromo-2-methylphenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126104937
(5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126082050
1-(3,4-dimethylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3298178
(5E)-1-(2,3-dichlorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114223
5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 75572457
(5E)-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50874287
(5E)-1-(3-ethoxyphenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126241365
1-(3-bromophenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2879994
(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-naphthalen-2-yl-1,3-diazinane-2,4,6-trione
CID 2292518
(5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1348601

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1302770) is (5Z)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(3-bromophenyl)-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(c2cccc(Br)c2)C1=O.
What is the InChIKey of (5Z)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is KLTUDRTXWGIJJR-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c1-14-11-17(25-7-9-30-10-8-25)6-5-15(14)12-19-20(27)24-22(29)26(21(19)28)18-4-2-3-16(23)13-18/h2-6,11-13H,7-10H2,1H3,(H,24,27,29)/b19-12-.
What are the key properties of (5Z)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 470.32 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1302770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).