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

C20H21N3O3 — CID 2174901

IUPAC(5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)/C(=C/c3cccn3C(C)(C)C)C2=O)c1
InChIInChI=1S/C20H21N3O3/c1-13-7-5-8-15(11-13)23-18(25)16(17(24)21-19(23)26)12-14-9-6-10-22(14)20(2,3)4/h5-12H,1-4H3,(H,21,24,26)/b16-12-
InChIKeyYANSUBMIEBJALF-VBKFSLOCSA-N
MW351.41 g/mol
LogP3.22
Rot. Bonds2

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

(5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2174901) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2174901
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)/C(=C/c3cccn3C(C)(C)C)C2=O)c1
InChIInChI=1S/C20H21N3O3/c1-13-7-5-8-15(11-13)23-18(25)16(17(24)21-19(23)26)12-14-9-6-10-22(14)20(2,3)4/h5-12H,1-4H3,(H,21,24,26)/b16-12-
InChIKeyYANSUBMIEBJALF-VBKFSLOCSA-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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Related Compounds

(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2281760
5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1339579
(5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2172285
(5E)-1-(3-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856337
(5Z)-5-[(4-fluorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248487
1-(3,5-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884900
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5400335
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248696
(5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6383984
5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2929860
(5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2201926
1-(3-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 704827

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 2174901) is (5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1cccc(N2C(=O)NC(=O)/C(=C/c3cccn3C(C)(C)C)C2=O)c1.
What is the InChIKey of (5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YANSUBMIEBJALF-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13-7-5-8-15(11-13)23-18(25)16(17(24)21-19(23)26)12-14-9-6-10-22(14)20(2,3)4/h5-12H,1-4H3,(H,21,24,26)/b16-12-.
What are the key properties of (5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-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 (5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2174901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).