(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione

C23H25N3O3 — CID 50854938

IUPAC(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccn(C4CCCCC4)c3)C2=O)cc1
InChIInChI=1S/C23H25N3O3/c1-2-16-8-10-19(11-9-16)26-22(28)20(21(27)24-23(26)29)14-17-12-13-25(15-17)18-6-4-3-5-7-18/h8-15,18H,2-7H2,1H3,(H,24,27,29)/b20-14-
InChIKeyBIJRDIMXKZXLGR-ZHZULCJRSA-N
MW391.47 g/mol
LogP4.22
Rot. Bonds4

About (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 50854938) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID50854938
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccn(C4CCCCC4)c3)C2=O)cc1
InChIInChI=1S/C23H25N3O3/c1-2-16-8-10-19(11-9-16)26-22(28)20(21(27)24-23(26)29)14-17-12-13-25(15-17)18-6-4-3-5-7-18/h8-15,18H,2-7H2,1H3,(H,24,27,29)/b20-14-
InChIKeyBIJRDIMXKZXLGR-ZHZULCJRSA-N
XLogP4.22
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.22
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-[4-(1-adamantyl)phenyl]-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50854948
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 50854887
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854883
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854863
5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50854111
(5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 50854061
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854846
(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854866
(5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854600
5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 50854130
1-(4-ethylphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6614826
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854601

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione (CID 50854938) is (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione is CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccn(C4CCCCC4)c3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is BIJRDIMXKZXLGR-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-2-16-8-10-19(11-9-16)26-22(28)20(21(27)24-23(26)29)14-17-12-13-25(15-17)18-6-4-3-5-7-18/h8-15,18H,2-7H2,1H3,(H,24,27,29)/b20-14-.
What are the key properties of (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 391.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50854938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).