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

C23H19FN4O3 — CID 1340644

IUPAC(5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCN(C)c1ccc(-n2cccc2/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C23H19FN4O3/c1-26(2)15-9-11-16(12-10-15)27-13-5-6-17(27)14-18-21(29)25-23(31)28(22(18)30)20-8-4-3-7-19(20)24/h3-14H,1-2H3,(H,25,29,31)/b18-14-
InChIKeyYYNTVEQXENLTEN-JXAWBTAJSA-N
MW418.43 g/mol
LogP3.35
Rot. Bonds4

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

(5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1340644) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is (5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1340644
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name(5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCN(C)c1ccc(-n2cccc2/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C23H19FN4O3/c1-26(2)15-9-11-16(12-10-15)27-13-5-6-17(27)14-18-21(29)25-23(31)28(22(18)30)20-8-4-3-7-19(20)24/h3-14H,1-2H3,(H,25,29,31)/b18-14-
InChIKeyYYNTVEQXENLTEN-JXAWBTAJSA-N
XLogP3.35
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.35
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-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7100559
(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 7345993
5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1339579
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-fluorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126235570
(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
(5E)-1-phenyl-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6228822
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126241993
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1345616
(5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1323564
(5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21378125
(5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126174051

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 1340644) is (5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is CN(C)c1ccc(-n2cccc2/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YYNTVEQXENLTEN-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-26(2)15-9-11-16(12-10-15)27-13-5-6-17(27)14-18-21(29)25-23(31)28(22(18)30)20-8-4-3-7-19(20)24/h3-14H,1-2H3,(H,25,29,31)/b18-14-.
What are the key properties of (5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 418.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1340644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).