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

C16H16BrN3O3 — CID 1254683

IUPAC(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O
InChIInChI=1S/C16H16BrN3O3/c1-4-7-20-15(22)11(14(21)18-16(20)23)8-10-5-6-13(19(2)3)12(17)9-10/h4-6,8-9H,1,7H2,2-3H3,(H,18,21,23)/b11-8-
InChIKeyFUNJESBLGUTDHN-FLIBITNWSA-N
MW378.23 g/mol
LogP2.16
Rot. Bonds4

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

(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 1254683) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID1254683
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O
InChIInChI=1S/C16H16BrN3O3/c1-4-7-20-15(22)11(14(21)18-16(20)23)8-10-5-6-13(19(2)3)12(17)9-10/h4-6,8-9H,1,7H2,2-3H3,(H,18,21,23)/b11-8-
InChIKeyFUNJESBLGUTDHN-FLIBITNWSA-N
XLogP2.16
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.16
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': 'isolated_alkene', '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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-((4-(dimethylamino)phenyl)methylene)-
CID 74464
5-[[4-(Azepan-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3962106
5-{3-[4-(dimethylamino)phenyl]-2-propen-1-ylidene}-1-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1360413
5-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-ylidene]-1,3-diazinane-2,4,6-trione
CID 5879692
(5E)-5-[4-(dimethylamino)benzylidene]-1-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1325392
5-[4-(dimethylamino)benzylidene]-1-[2-(4-fluorophenyl)ethyl]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1325393
(5E)-5-[4-(dimethylamino)benzylidene]-1-(4-fluorobenzyl)barbituric acid
CID 1909413
5-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 14468066
N-(2-bromo-4-methylphenyl)-2-[4-methyl-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4217075
5-((4-(Dimethylamino)phenyl)methylene)-1,3-dimethylbarbituric acid
CID 93617
1-(4-Bromo-2-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1345801
5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 14744934

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 1254683) is (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=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-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is FUNJESBLGUTDHN-FLIBITNWSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-4-7-20-15(22)11(14(21)18-16(20)23)8-10-5-6-13(19(2)3)12(17)9-10/h4-6,8-9H,1,7H2,2-3H3,(H,18,21,23)/b11-8-.
What are the key properties of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 378.23 g/mol, XLogP of 2.16, 4 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-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1254683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).