(5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione

C21H19BrN4O5 — CID 6519058

IUPAC(5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
SMILESO=C1N/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C21H19BrN4O5/c22-16-4-1-14(2-5-16)13-25-20(27)17(23-21(25)28)11-15-3-6-18(19(12-15)26(29)30)24-7-9-31-10-8-24/h1-6,11-12H,7-10,13H2,(H,23,28)/b17-11+
InChIKeyADKWZSSDMBFYAH-GZTJUZNOSA-N
MW487.31 g/mol
LogP3.29
Rot. Bonds5

About (5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione

(5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione (PubChem CID 6519058) has the molecular formula C21H19BrN4O5 and a molecular weight of 487.31 g/mol. Its IUPAC name is (5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
PubChem CID6519058
Molecular FormulaC21H19BrN4O5
Molecular Weight487.31 g/mol
Exact Mass486.05
IUPAC Name(5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
SMILESO=C1N/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C21H19BrN4O5/c22-16-4-1-14(2-5-16)13-25-20(27)17(23-21(25)28)11-15-3-6-18(19(12-15)26(29)30)24-7-9-31-10-8-24/h1-6,11-12H,7-10,13H2,(H,23,28)/b17-11+
InChIKeyADKWZSSDMBFYAH-GZTJUZNOSA-N
XLogP3.29
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 126148641
5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 4159725
3-benzyl-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 1006186
3-[(4-bromophenyl)methyl]-5-[(4-bromophenyl)methylidene]imidazolidine-2,4-dione
CID 3656604
5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2852250
3-[(4-bromophenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 3868898
(5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 126204208
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
(5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6274302
3-[(4-bromophenyl)methyl]-5-[(4-tert-butylphenyl)methylidene]imidazolidine-2,4-dione
CID 6620738
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
(5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[(3,4-dichlorophenyl)methyl]imidazolidine-2,4-dione
CID 126374591

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione (CID 6519058) is (5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione is O=C1N/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of (5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione?
The InChIKey is ADKWZSSDMBFYAH-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H19BrN4O5/c22-16-4-1-14(2-5-16)13-25-20(27)17(23-21(25)28)11-15-3-6-18(19(12-15)26(29)30)24-7-9-31-10-8-24/h1-6,11-12H,7-10,13H2,(H,23,28)/b17-11+.
What are the key properties of (5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione?
(5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione has a molecular weight of 487.31 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 6519058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).