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

C24H22N4O3 — CID 1339579

IUPAC5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(N(C)C)cc3)C2=O)c1
InChIInChI=1S/C24H22N4O3/c1-16-6-4-7-20(14-16)28-23(30)21(22(29)25-24(28)31)15-19-8-5-13-27(19)18-11-9-17(10-12-18)26(2)3/h4-15H,1-3H3,(H,25,29,31)
InChIKeyKTBMGTDXKTYFSJ-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.52
Rot. Bonds4

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

5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1339579) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1339579
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(N(C)C)cc3)C2=O)c1
InChIInChI=1S/C24H22N4O3/c1-16-6-4-7-20(14-16)28-23(30)21(22(29)25-24(28)31)15-19-8-5-13-27(19)18-11-9-17(10-12-18)26(2)3/h4-15H,1-3H3,(H,25,29,31)
InChIKeyKTBMGTDXKTYFSJ-UHFFFAOYSA-N
XLogP3.52
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.52
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': 'anil_di_alk_A(478)', '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

(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2281760
(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 7345993
(5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2172285
(5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 1340644
(5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2174901
(5E)-1-phenyl-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6228822
(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]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 712263
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126123401
5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3612986
(5E)-1-(3-methylphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856337
(5Z)-1-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1347787

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 1339579) is 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(N(C)C)cc3)C2=O)c1.
What is the InChIKey of 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KTBMGTDXKTYFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-16-6-4-7-20(14-16)28-23(30)21(22(29)25-24(28)31)15-19-8-5-13-27(19)18-11-9-17(10-12-18)26(2)3/h4-15H,1-3H3,(H,25,29,31).
What are the key properties of 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 414.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1339579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).