5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C17H21N3O3 — CID 2263663

IUPAC5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1C1CCCCC1
InChIInChI=1S/C17H21N3O3/c1-10-8-12(9-14-15(21)18-17(23)19-16(14)22)11(2)20(10)13-6-4-3-5-7-13/h8-9,13H,3-7H2,1-2H3,(H2,18,19,21,22,23)
InChIKeyNIEXVSTZYHFUHZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.36
Rot. Bonds2

About 5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2263663) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2263663
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1C1CCCCC1
InChIInChI=1S/C17H21N3O3/c1-10-8-12(9-14-15(21)18-17(23)19-16(14)22)11(2)20(10)13-6-4-3-5-7-13/h8-9,13H,3-7H2,1-2H3,(H2,18,19,21,22,23)
InChIKeyNIEXVSTZYHFUHZ-UHFFFAOYSA-N
XLogP2.36
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
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)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
CID 126200774
(5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1384184
(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209634
5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2894746
3-cyclohexyl-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 71901362
(5E)-3-cyclohexyl-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 75365063
(5E)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1307175
5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4602859
(3E)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 955231
(5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126138577
1-cyclohexyl-5-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4039952
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 47123773

Frequently Asked Questions

What is the IUPAC name of 5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2263663) is 5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1C1CCCCC1.
What is the InChIKey of 5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is NIEXVSTZYHFUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10-8-12(9-14-15(21)18-17(23)19-16(14)22)11(2)20(10)13-6-4-3-5-7-13/h8-9,13H,3-7H2,1-2H3,(H2,18,19,21,22,23).
What are the key properties of 5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 315.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2263663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).