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

C19H18ClN3O3 — CID 1309051

IUPAC(5E)-1-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCn1c(C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c1C
InChIInChI=1S/C19H18ClN3O3/c1-4-22-11(2)8-13(12(22)3)9-16-17(24)21-19(26)23(18(16)25)15-7-5-6-14(20)10-15/h5-10H,4H2,1-3H3,(H,21,24,26)/b16-9+
InChIKeyHETRWHOKKMXVCO-CXUHLZMHSA-N
MW371.82 g/mol
LogP3.44
Rot. Bonds3

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

(5E)-1-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1309051) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is (5E)-1-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1309051
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name(5E)-1-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCn1c(C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c1C
InChIInChI=1S/C19H18ClN3O3/c1-4-22-11(2)8-13(12(22)3)9-16-17(24)21-19(26)23(18(16)25)15-7-5-6-14(20)10-15/h5-10H,4H2,1-3H3,(H,21,24,26)/b16-9+
InChIKeyHETRWHOKKMXVCO-CXUHLZMHSA-N
XLogP3.44
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.44
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 (5E)-1-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1309051) is (5E)-1-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCn1c(C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c1C.
What is the InChIKey of (5E)-1-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is HETRWHOKKMXVCO-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-4-22-11(2)8-13(12(22)3)9-16-17(24)21-19(26)23(18(16)25)15-7-5-6-14(20)10-15/h5-10H,4H2,1-3H3,(H,21,24,26)/b16-9+.
What are the key properties of (5E)-1-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 371.82 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1309051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).