(5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C20H21N3O3 — CID 2175015

IUPAC(5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3C(C)(C)C)C2=O)cc1
InChIInChI=1S/C20H21N3O3/c1-13-7-9-14(10-8-13)23-18(25)16(17(24)21-19(23)26)12-15-6-5-11-22(15)20(2,3)4/h5-12H,1-4H3,(H,21,24,26)/b16-12+
InChIKeyNWTDTZKLVXAJLE-FOWTUZBSSA-N
MW351.41 g/mol
LogP3.22
Rot. Bonds2

About (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2175015) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2175015
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3C(C)(C)C)C2=O)cc1
InChIInChI=1S/C20H21N3O3/c1-13-7-9-14(10-8-13)23-18(25)16(17(24)21-19(23)26)12-15-6-5-11-22(15)20(2,3)4/h5-12H,1-4H3,(H,21,24,26)/b16-12+
InChIKeyNWTDTZKLVXAJLE-FOWTUZBSSA-N
XLogP3.22
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.22
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)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 2175015) is (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3C(C)(C)C)C2=O)cc1.
What is the InChIKey of (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is NWTDTZKLVXAJLE-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13-7-9-14(10-8-13)23-18(25)16(17(24)21-19(23)26)12-15-6-5-11-22(15)20(2,3)4/h5-12H,1-4H3,(H,21,24,26)/b16-12+.
What are the key properties of (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 351.41 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2175015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).