5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

C24H20ClN3O3 — CID 3612986

IUPAC5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C)c(Cl)c3)C2=O)c1
InChIInChI=1S/C24H20ClN3O3/c1-14-9-15(2)11-19(10-14)28-23(30)20(22(29)26-24(28)31)12-17-5-4-8-27(17)18-7-6-16(3)21(25)13-18/h4-13H,1-3H3,(H,26,29,31)
InChIKeyOAJLYOOKAMETJU-UHFFFAOYSA-N
MW433.90 g/mol
LogP4.72
Rot. Bonds3

About 5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3612986) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is 5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID3612986
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Name5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C)c(Cl)c3)C2=O)c1
InChIInChI=1S/C24H20ClN3O3/c1-14-9-15(2)11-19(10-14)28-23(30)20(22(29)26-24(28)31)12-17-5-4-8-27(17)18-7-6-16(3)21(25)13-18/h4-13H,1-3H3,(H,26,29,31)
InChIKeyOAJLYOOKAMETJU-UHFFFAOYSA-N
XLogP4.72
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.72
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2172285
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126026591
(5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126018008
(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2281760
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126027012
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209762
(5Z)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2289453
5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1339579
(5E)-1-(3-chloro-4-methylphenyl)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126226996
(5E)-1-phenyl-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6228822
1-(3-chloro-4-methylphenyl)-5-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3765339
(5E)-1-(3-chlorophenyl)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21374557

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 3612986) is 5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione is Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C)c(Cl)c3)C2=O)c1.
What is the InChIKey of 5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is OAJLYOOKAMETJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-14-9-15(2)11-19(10-14)28-23(30)20(22(29)26-24(28)31)12-17-5-4-8-27(17)18-7-6-16(3)21(25)13-18/h4-13H,1-3H3,(H,26,29,31).
What are the key properties of 5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 433.90 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3612986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).