1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C20H18N2O4 — CID 2261786

IUPAC1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(OCc3ccccc3)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C20H18N2O4/c1-21-18(23)17(19(24)22(2)20(21)25)12-14-8-10-16(11-9-14)26-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3
InChIKeyCQVHHFXWZOZTGX-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.70
Rot. Bonds4

About 1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2261786) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2261786
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(OCc3ccccc3)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C20H18N2O4/c1-21-18(23)17(19(24)22(2)20(21)25)12-14-8-10-16(11-9-14)26-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3
InChIKeyCQVHHFXWZOZTGX-UHFFFAOYSA-N
XLogP2.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2261786) is 1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2ccc(OCc3ccccc3)cc2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is CQVHHFXWZOZTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-21-18(23)17(19(24)22(2)20(21)25)12-14-8-10-16(11-9-14)26-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 350.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2261786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).