(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione

C21H21N3O4 — CID 2162023

IUPAC(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C)C3=O)c2C)cc1
InChIInChI=1S/C21H21N3O4/c1-5-10-28-17-8-6-16(7-9-17)24-13(2)11-15(14(24)3)12-18-19(25)22-21(27)23(4)20(18)26/h5-9,11-12H,1,10H2,2-4H3,(H,22,25,27)/b18-12+
InChIKeyDMUSEUJBMHHKNT-LDADJPATSA-N
MW379.42 g/mol
LogP2.75
Rot. Bonds5

About (5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione

(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 2162023) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
PubChem CID2162023
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C)C3=O)c2C)cc1
InChIInChI=1S/C21H21N3O4/c1-5-10-28-17-8-6-16(7-9-17)24-13(2)11-15(14(24)3)12-18-19(25)22-21(27)23(4)20(18)26/h5-9,11-12H,1,10H2,2-4H3,(H,22,25,27)/b18-12+
InChIKeyDMUSEUJBMHHKNT-LDADJPATSA-N
XLogP2.75
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.75
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': 'isolated_alkene', '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

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CID 1620267
(5E)-1-(furan-2-ylmethyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
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(5E)-1-(4-ethylphenyl)-5-({1-[2-(3-methylphenoxy)ethyl]-1H-pyrrol-2-yl}methylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1844043

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione (CID 2162023) is (5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione is C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C)C3=O)c2C)cc1.
What is the InChIKey of (5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is DMUSEUJBMHHKNT-LDADJPATSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-5-10-28-17-8-6-16(7-9-17)24-13(2)11-15(14(24)3)12-18-19(25)22-21(27)23(4)20(18)26/h5-9,11-12H,1,10H2,2-4H3,(H,22,25,27)/b18-12+.
What are the key properties of (5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 379.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2162023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).