5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C16H14N4O3 — CID 2889521

IUPAC5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1cccnc1
InChIInChI=1S/C16H14N4O3/c1-9-6-11(7-13-14(21)18-16(23)19-15(13)22)10(2)20(9)12-4-3-5-17-8-12/h3-8H,1-2H3,(H2,18,19,21,22,23)
InChIKeyXMFHRSUEDRKTLP-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.24
Rot. Bonds2

About 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2889521) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2889521
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1cccnc1
InChIInChI=1S/C16H14N4O3/c1-9-6-11(7-13-14(21)18-16(23)19-15(13)22)10(2)20(9)12-4-3-5-17-8-12/h3-8H,1-2H3,(H2,18,19,21,22,23)
InChIKeyXMFHRSUEDRKTLP-UHFFFAOYSA-N
XLogP1.24
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2889521) is 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1cccnc1.
What is the InChIKey of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is XMFHRSUEDRKTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-9-6-11(7-13-14(21)18-16(23)19-15(13)22)10(2)20(9)12-4-3-5-17-8-12/h3-8H,1-2H3,(H2,18,19,21,22,23).
What are the key properties of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 310.31 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2889521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).