(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione

C28H22N4O3 — CID 126239318

IUPAC(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H22N4O3/c1-18-15-22(16-25-26(33)30-28(35)32(27(25)34)24-9-6-14-29-17-24)19(2)31(18)23-12-10-21(11-13-23)20-7-4-3-5-8-20/h3-17H,1-2H3,(H,30,33,35)/b25-16-
InChIKeyQRDGRQIDTQAYPQ-XYGWBWBKSA-N
MW462.51 g/mol
LogP4.82
Rot. Bonds4

About (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione

(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione (PubChem CID 126239318) has the molecular formula C28H22N4O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
PubChem CID126239318
Molecular FormulaC28H22N4O3
Molecular Weight462.51 g/mol
Exact Mass462.17
IUPAC Name(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H22N4O3/c1-18-15-22(16-25-26(33)30-28(35)32(27(25)34)24-9-6-14-29-17-24)19(2)31(18)23-12-10-21(11-13-23)20-7-4-3-5-8-20/h3-17H,1-2H3,(H,30,33,35)/b25-16-
InChIKeyQRDGRQIDTQAYPQ-XYGWBWBKSA-N
XLogP4.82
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5E)-1-(3,4-dimethylphenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6364455
(5E)-1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1345474
1-(3-bromophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2889621
(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1076774
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126236767
(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
3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid
CID 126245685
1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4136463
5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3121516
5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2916094
(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126251794

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione (CID 126239318) is (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione is Cc1cc(/C=C2/C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is QRDGRQIDTQAYPQ-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H22N4O3/c1-18-15-22(16-25-26(33)30-28(35)32(27(25)34)24-9-6-14-29-17-24)19(2)31(18)23-12-10-21(11-13-23)20-7-4-3-5-8-20/h3-17H,1-2H3,(H,30,33,35)/b25-16-.
What are the key properties of (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 462.51 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126239318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).