1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C20H17ClN2O5 — CID 4210125

IUPAC1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C)c(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C20H17ClN2O5/c1-11-8-16(27-2)17(28-3)10-12(11)9-15-18(24)22-20(26)23(19(15)25)14-6-4-13(21)5-7-14/h4-10H,1-3H3,(H,22,24,26)
InChIKeyOIIRQRLVCRRUJX-UHFFFAOYSA-N
MW400.82 g/mol
LogP3.33
Rot. Bonds4

About 1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4210125) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID4210125
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C)c(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C20H17ClN2O5/c1-11-8-16(27-2)17(28-3)10-12(11)9-15-18(24)22-20(26)23(19(15)25)14-6-4-13(21)5-7-14/h4-10H,1-3H3,(H,22,24,26)
InChIKeyOIIRQRLVCRRUJX-UHFFFAOYSA-N
XLogP3.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(4-chlorophenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1419974
(5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 124549411
1-(4-chlorophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4524472
1-(4-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6737882
2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate
CID 2267283
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2267366
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861286
(5Z)-1-(4-chlorophenyl)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323096
1-(3-chloro-4-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3724258
1-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1237685
(5Z)-1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323954

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 4210125) is 1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(C)c(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OIIRQRLVCRRUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-11-8-16(27-2)17(28-3)10-12(11)9-15-18(24)22-20(26)23(19(15)25)14-6-4-13(21)5-7-14/h4-10H,1-3H3,(H,22,24,26).
What are the key properties of 1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 400.82 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4210125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).