(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione

C22H17ClN4O3 — CID 126398730

IUPAC(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(c3ccncc3)C2=O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN4O3/c1-13-11-15(14(2)26(13)17-5-3-16(23)4-6-17)12-19-20(28)25-22(30)27(21(19)29)18-7-9-24-10-8-18/h3-12H,1-2H3,(H,25,28,30)/b19-12-
InChIKeyWXAXYFPYYUVRRZ-UNOMPAQXSA-N
MW420.86 g/mol
LogP3.81
Rot. Bonds3

About (5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione

(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (PubChem CID 126398730) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
PubChem CID126398730
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC Name(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(c3ccncc3)C2=O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN4O3/c1-13-11-15(14(2)26(13)17-5-3-16(23)4-6-17)12-19-20(28)25-22(30)27(21(19)29)18-7-9-24-10-8-18/h3-12H,1-2H3,(H,25,28,30)/b19-12-
InChIKeyWXAXYFPYYUVRRZ-UNOMPAQXSA-N
XLogP3.81
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 53.81
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

5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2916094
1-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3121478
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813
(5E)-1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1345474
(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126398421
[4-[3-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate
CID 5441970
(5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126398937
1-(3-chloro-4-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3724258
3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3803108
(5E)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1021059
1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861110
(5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1321231

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (CID 126398730) is (5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccncc3)C2=O)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of (5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is WXAXYFPYYUVRRZ-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c1-13-11-15(14(2)26(13)17-5-3-16(23)4-6-17)12-19-20(28)25-22(30)27(21(19)29)18-7-9-24-10-8-18/h3-12H,1-2H3,(H,25,28,30)/b19-12-.
What are the key properties of (5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 420.86 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126398730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).