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

C27H24N2O5 — CID 3104413

IUPAC5-[(3,4-dimethoxyphenyl)methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(C=C2C(=O)N(c3ccccc3C)C(=O)N(c3ccccc3C)C2=O)cc1OC
InChIInChI=1S/C27H24N2O5/c1-17-9-5-7-11-21(17)28-25(30)20(15-19-13-14-23(33-3)24(16-19)34-4)26(31)29(27(28)32)22-12-8-6-10-18(22)2/h5-16H,1-4H3
InChIKeyDSSABUUCAKPBFI-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.90
Rot. Bonds5

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

5-[(3,4-dimethoxyphenyl)methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3104413) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID3104413
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name5-[(3,4-dimethoxyphenyl)methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(C=C2C(=O)N(c3ccccc3C)C(=O)N(c3ccccc3C)C2=O)cc1OC
InChIInChI=1S/C27H24N2O5/c1-17-9-5-7-11-21(17)28-25(30)20(15-19-13-14-23(33-3)24(16-19)34-4)26(31)29(27(28)32)22-12-8-6-10-18(22)2/h5-16H,1-4H3
InChIKeyDSSABUUCAKPBFI-UHFFFAOYSA-N
XLogP4.90
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
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

(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377615
(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377607
5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124602808
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336502
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1395340
(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377610
2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate
CID 2267201
(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510509
5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5097654
5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 990106
(5E)-1-(2,3-dimethylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152696
[2-methoxy-4-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 24510525

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 3104413) is 5-[(3,4-dimethoxyphenyl)methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(C=C2C(=O)N(c3ccccc3C)C(=O)N(c3ccccc3C)C2=O)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is DSSABUUCAKPBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-17-9-5-7-11-21(17)28-25(30)20(15-19-13-14-23(33-3)24(16-19)34-4)26(31)29(27(28)32)22-12-8-6-10-18(22)2/h5-16H,1-4H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
5-[(3,4-dimethoxyphenyl)methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 456.50 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3104413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).