(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione

C18H14BrN3O5 — CID 126396424

IUPAC(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccncc3)C2=O)cc(Br)c1OC
InChIInChI=1S/C18H14BrN3O5/c1-26-14-9-10(8-13(19)15(14)27-2)7-12-16(23)21-18(25)22(17(12)24)11-3-5-20-6-4-11/h3-9H,1-2H3,(H,21,23,25)/b12-7-
InChIKeyKDDRLHAXGACORL-GHXNOFRVSA-N
MW432.23 g/mol
LogP2.53
Rot. Bonds4

About (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione

(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (PubChem CID 126396424) has the molecular formula C18H14BrN3O5 and a molecular weight of 432.23 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
PubChem CID126396424
Molecular FormulaC18H14BrN3O5
Molecular Weight432.23 g/mol
Exact Mass431.01
IUPAC Name(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccncc3)C2=O)cc(Br)c1OC
InChIInChI=1S/C18H14BrN3O5/c1-26-14-9-10(8-13(19)15(14)27-2)7-12-16(23)21-18(25)22(17(12)24)11-3-5-20-6-4-11/h3-9H,1-2H3,(H,21,23,25)/b12-7-
InChIKeyKDDRLHAXGACORL-GHXNOFRVSA-N
XLogP2.53
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126393979
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126395154
(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2261706
(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126050057
5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2880789
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2263778
[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126076629
2-[2-bromo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126230315
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-bromo-3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124531350
(5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532531
[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126082547

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (CID 126396424) is (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2/C(=O)NC(=O)N(c3ccncc3)C2=O)cc(Br)c1OC.
What is the InChIKey of (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is KDDRLHAXGACORL-GHXNOFRVSA-N. The full InChI is InChI=1S/C18H14BrN3O5/c1-26-14-9-10(8-13(19)15(14)27-2)7-12-16(23)21-18(25)22(17(12)24)11-3-5-20-6-4-11/h3-9H,1-2H3,(H,21,23,25)/b12-7-.
What are the key properties of (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 432.23 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126396424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).