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

C19H19N3O3 — CID 3486944

IUPAC5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C19H19N3O3/c1-12-10-14(13(2)22(12)15-8-6-5-7-9-15)11-16-17(23)20(3)19(25)21(4)18(16)24/h5-11H,1-4H3
InChIKeyOZVFMRJCUJSZDV-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.53
Rot. Bonds2

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

5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 3486944) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID3486944
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C19H19N3O3/c1-12-10-14(13(2)22(12)15-8-6-5-7-9-15)11-16-17(23)20(3)19(25)21(4)18(16)24/h5-11H,1-4H3
InChIKeyOZVFMRJCUJSZDV-UHFFFAOYSA-N
XLogP2.53
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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-phenylpyrrol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 3486944) is 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccccc1.
What is the InChIKey of 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is OZVFMRJCUJSZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-12-10-14(13(2)22(12)15-8-6-5-7-9-15)11-16-17(23)20(3)19(25)21(4)18(16)24/h5-11H,1-4H3.
What are the key properties of 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 337.38 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3486944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).