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

C24H26N2O6 — CID 5156401

IUPAC1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C24H26N2O6/c1-6-14(2)16-7-9-17(10-8-16)26-23(28)18(22(27)25-24(26)29)11-15-12-19(30-3)21(32-5)20(13-15)31-4/h7-14H,6H2,1-5H3,(H,25,27,29)
InChIKeyMUQKEKLFCIYMFW-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.89
Rot. Bonds7

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

1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5156401) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5156401
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C24H26N2O6/c1-6-14(2)16-7-9-17(10-8-16)26-23(28)18(22(27)25-24(26)29)11-15-12-19(30-3)21(32-5)20(13-15)31-4/h7-14H,6H2,1-5H3,(H,25,27,29)
InChIKeyMUQKEKLFCIYMFW-UHFFFAOYSA-N
XLogP3.89
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.89
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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Related Compounds

(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1324027
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[4-[(2R)-butan-2-yl]phenyl]-1,3-diazinane-2,4,6-trione
CID 6879187
2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 3843870
(5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 98078600
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237884
(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 5345585
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126393979
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126396424
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2878837
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4018047
(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254455

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 5156401) is 1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is MUQKEKLFCIYMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-6-14(2)16-7-9-17(10-8-16)26-23(28)18(22(27)25-24(26)29)11-15-12-19(30-3)21(32-5)20(13-15)31-4/h7-14H,6H2,1-5H3,(H,25,27,29).
What are the key properties of 1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 438.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5156401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).