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

C18H14ClN3O5 — CID 126393979

IUPAC(5E)-5-[(3-chloro-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(Cl)c1OC
InChIInChI=1S/C18H14ClN3O5/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+
InChIKeyBAAJFMSCGYYAJX-KPKJPENVSA-N
MW387.78 g/mol
LogP2.42
Rot. Bonds4

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

(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (PubChem CID 126393979) has the molecular formula C18H14ClN3O5 and a molecular weight of 387.78 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
PubChem CID126393979
Molecular FormulaC18H14ClN3O5
Molecular Weight387.78 g/mol
Exact Mass387.06
IUPAC Name(5E)-5-[(3-chloro-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(Cl)c1OC
InChIInChI=1S/C18H14ClN3O5/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+
InChIKeyBAAJFMSCGYYAJX-KPKJPENVSA-N
XLogP2.42
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 52.42
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-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126396424
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126395154
[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126082471
5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 5110088
5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2885015
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126394073
5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1324778
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 21215608
1-(4-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6737882
4-[(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287225
2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 2583535

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (CID 126393979) is (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3-chloro-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(Cl)c1OC.
What is the InChIKey of (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is BAAJFMSCGYYAJX-KPKJPENVSA-N. The full InChI is InChI=1S/C18H14ClN3O5/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 (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 387.78 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126393979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).