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

C21H20N2O4 — CID 1109559

IUPAC1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)c1
InChIInChI=1S/C21H20N2O4/c1-12-7-13(2)9-16(8-12)23-20(25)18(19(24)22-21(23)26)11-15-5-6-17(27-4)10-14(15)3/h5-11H,1-4H3,(H,22,24,26)
InChIKeyYLHDBNHFGNMILQ-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.29
Rot. Bonds3

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

1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1109559) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1109559
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)c1
InChIInChI=1S/C21H20N2O4/c1-12-7-13(2)9-16(8-12)23-20(25)18(19(24)22-21(23)26)11-15-5-6-17(27-4)10-14(15)3/h5-11H,1-4H3,(H,22,24,26)
InChIKeyYLHDBNHFGNMILQ-UHFFFAOYSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.29
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5441947
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2261716
1-(3,5-dimethylphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1367873
(5Z)-1-(3,5-dimethylphenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5441935
(5E)-1-(2,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239680
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5400335
(5E)-1-(3,5-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 7326330
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2288321
(5E)-1-(4-bromo-2-methylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258590
5-[(2,4-dimethoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 1347305
(5Z)-1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 879192
1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884787

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1109559) is 1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is YLHDBNHFGNMILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12-7-13(2)9-16(8-12)23-20(25)18(19(24)22-21(23)26)11-15-5-6-17(27-4)10-14(15)3/h5-11H,1-4H3,(H,22,24,26).
What are the key properties of 1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 364.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1109559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).