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

C21H20N2O6 — CID 2201888

IUPAC(5E)-1-(2-methylphenyl)-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c(OC)c1
InChIInChI=1S/C21H20N2O6/c1-12-7-5-6-8-16(12)23-20(25)15(19(24)22-21(23)26)11-14-17(28-3)9-13(27-2)10-18(14)29-4/h5-11H,1-4H3,(H,22,24,26)/b15-11+
InChIKeyFBUXYRGXRWWIPM-RVDMUPIBSA-N
MW396.40 g/mol
LogP2.69
Rot. Bonds5

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

(5E)-1-(2-methylphenyl)-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2201888) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (5E)-1-(2-methylphenyl)-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2-methylphenyl)-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2201888
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(5E)-1-(2-methylphenyl)-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c(OC)c1
InChIInChI=1S/C21H20N2O6/c1-12-7-5-6-8-16(12)23-20(25)15(19(24)22-21(23)26)11-14-17(28-3)9-13(27-2)10-18(14)29-4/h5-11H,1-4H3,(H,22,24,26)/b15-11+
InChIKeyFBUXYRGXRWWIPM-RVDMUPIBSA-N
XLogP2.69
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-methylphenyl)-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2-methylphenyl)-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2201888) is (5E)-1-(2-methylphenyl)-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2-methylphenyl)-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2-methylphenyl)-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c(OC)c1.
What is the InChIKey of (5E)-1-(2-methylphenyl)-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FBUXYRGXRWWIPM-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-12-7-5-6-8-16(12)23-20(25)15(19(24)22-21(23)26)11-14-17(28-3)9-13(27-2)10-18(14)29-4/h5-11H,1-4H3,(H,22,24,26)/b15-11+.
What are the key properties of (5E)-1-(2-methylphenyl)-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2-methylphenyl)-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 396.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-methylphenyl)-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2201888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).