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

C17H21N3O3 — CID 5181074

IUPAC1-cyclohexyl-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCn1cccc1C=C1C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C17H21N3O3/c1-2-19-10-6-9-13(19)11-14-15(21)18-17(23)20(16(14)22)12-7-4-3-5-8-12/h6,9-12H,2-5,7-8H2,1H3,(H,18,21,23)
InChIKeyQNEWKMDQRIWAFB-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.30
Rot. Bonds3

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

1-cyclohexyl-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5181074) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-cyclohexyl-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-cyclohexyl-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5181074
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-cyclohexyl-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCn1cccc1C=C1C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C17H21N3O3/c1-2-19-10-6-9-13(19)11-14-15(21)18-17(23)20(16(14)22)12-7-4-3-5-8-12/h6,9-12H,2-5,7-8H2,1H3,(H,18,21,23)
InChIKeyQNEWKMDQRIWAFB-UHFFFAOYSA-N
XLogP2.30
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-cyclohexyl-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 5181074) is 1-cyclohexyl-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-cyclohexyl-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-cyclohexyl-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCn1cccc1C=C1C(=O)NC(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 1-cyclohexyl-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QNEWKMDQRIWAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-19-10-6-9-13(19)11-14-15(21)18-17(23)20(16(14)22)12-7-4-3-5-8-12/h6,9-12H,2-5,7-8H2,1H3,(H,18,21,23).
What are the key properties of 1-cyclohexyl-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-cyclohexyl-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 315.37 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5181074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).