5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

C29H31N3O3 — CID 3729455

IUPAC5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)C2=O)c1
InChIInChI=1S/C29H31N3O3/c1-17-12-18(2)14-24(13-17)32-27(34)25(26(33)30-28(32)35)16-21-15-19(3)31(20(21)4)23-10-8-22(9-11-23)29(5,6)7/h8-16H,1-7H3,(H,30,33,35)
InChIKeyUGGDMPAAQZLVOE-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.67
Rot. Bonds3

About 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3729455) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID3729455
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)C2=O)c1
InChIInChI=1S/C29H31N3O3/c1-17-12-18(2)14-24(13-17)32-27(34)25(26(33)30-28(32)35)16-21-15-19(3)31(20(21)4)23-10-8-22(9-11-23)29(5,6)7/h8-16H,1-7H3,(H,30,33,35)
InChIKeyUGGDMPAAQZLVOE-UHFFFAOYSA-N
XLogP5.67
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.67
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': '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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Related Compounds

5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3121516
1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3121454
1-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3121478
4-[2,5-dimethyl-3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 5149947
(5E)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126243671
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124650319
(5Z)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1116900
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813
1-(3,4-dimethylphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1383252
(5E)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126395057
4-[3-[(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 126015293
(5Z)-1-(4-bromophenyl)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98057580

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 3729455) is 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione is Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)C2=O)c1.
What is the InChIKey of 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is UGGDMPAAQZLVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-17-12-18(2)14-24(13-17)32-27(34)25(26(33)30-28(32)35)16-21-15-19(3)31(20(21)4)23-10-8-22(9-11-23)29(5,6)7/h8-16H,1-7H3,(H,30,33,35).
What are the key properties of 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 469.59 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3729455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).