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

C26H25N3O3 — CID 1399560

IUPAC(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(CCc4ccccc4)C3=O)c2C)cc1
InChIInChI=1S/C26H25N3O3/c1-17-9-11-22(12-10-17)29-18(2)15-21(19(29)3)16-23-24(30)27-26(32)28(25(23)31)14-13-20-7-5-4-6-8-20/h4-12,15-16H,13-14H2,1-3H3,(H,27,30,32)/b23-16-
InChIKeyMURVGUYEDGDJFW-KQWNVCNZSA-N
MW427.50 g/mol
LogP4.11
Rot. Bonds5

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

(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1399560) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID1399560
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(CCc4ccccc4)C3=O)c2C)cc1
InChIInChI=1S/C26H25N3O3/c1-17-9-11-22(12-10-17)29-18(2)15-21(19(29)3)16-23-24(30)27-26(32)28(25(23)31)14-13-20-7-5-4-6-8-20/h4-12,15-16H,13-14H2,1-3H3,(H,27,30,32)/b23-16-
InChIKeyMURVGUYEDGDJFW-KQWNVCNZSA-N
XLogP4.11
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione (CID 1399560) is (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(CCc4ccccc4)C3=O)c2C)cc1.
What is the InChIKey of (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is MURVGUYEDGDJFW-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-17-9-11-22(12-10-17)29-18(2)15-21(19(29)3)16-23-24(30)27-26(32)28(25(23)31)14-13-20-7-5-4-6-8-20/h4-12,15-16H,13-14H2,1-3H3,(H,27,30,32)/b23-16-.
What are the key properties of (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 427.50 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1399560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).