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

C20H18BrN3O3 — CID 2481168

IUPAC(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O
InChIInChI=1S/C20H18BrN3O3/c1-12-6-4-5-7-16(12)24-19(26)14(18(25)22-20(24)27)10-13-8-9-17(23(2)3)15(21)11-13/h4-11H,1-3H3,(H,22,25,27)/b14-10-
InChIKeyOXMHZNOASROHJM-UVTDQMKNSA-N
MW428.29 g/mol
LogP3.49
Rot. Bonds3

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

(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2481168) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2481168
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O
InChIInChI=1S/C20H18BrN3O3/c1-12-6-4-5-7-16(12)24-19(26)14(18(25)22-20(24)27)10-13-8-9-17(23(2)3)15(21)11-13/h4-11H,1-3H3,(H,22,25,27)/b14-10-
InChIKeyOXMHZNOASROHJM-UVTDQMKNSA-N
XLogP3.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126102300
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate
CID 18528969
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6962405
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1375958
5-[(4-bromothiophen-2-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 4876030
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6532773
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377821
(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21378127
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377676
(5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857262
5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2849948
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377615

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 2481168) is (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O.
What is the InChIKey of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is OXMHZNOASROHJM-UVTDQMKNSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-12-6-4-5-7-16(12)24-19(26)14(18(25)22-20(24)27)10-13-8-9-17(23(2)3)15(21)11-13/h4-11H,1-3H3,(H,22,25,27)/b14-10-.
What are the key properties of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 428.29 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2481168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).