(5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione

C21H19FN4O3 — CID 126401054

IUPAC(5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1ccc(N2CCCCC2)cc1F
InChIInChI=1S/C21H19FN4O3/c22-18-13-16(25-10-2-1-3-11-25)5-4-14(18)12-17-19(27)24-21(29)26(20(17)28)15-6-8-23-9-7-15/h4-9,12-13H,1-3,10-11H2,(H,24,27,29)/b17-12+
InChIKeyYTCSXOYJKQUTRG-SFQUDFHCSA-N
MW394.41 g/mol
LogP2.88
Rot. Bonds3

About (5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione

(5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (PubChem CID 126401054) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is (5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
PubChem CID126401054
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name(5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1ccc(N2CCCCC2)cc1F
InChIInChI=1S/C21H19FN4O3/c22-18-13-16(25-10-2-1-3-11-25)5-4-14(18)12-17-19(27)24-21(29)26(20(17)28)15-6-8-23-9-7-15/h4-9,12-13H,1-3,10-11H2,(H,24,27,29)/b17-12+
InChIKeyYTCSXOYJKQUTRG-SFQUDFHCSA-N
XLogP2.88
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.88
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_B(251)', '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)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2481172
(5E)-1-(2,3-dichlorophenyl)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126103879
(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21233806
(5E)-1-pyridin-4-yl-5-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126399811
(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126401065
5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2916094
(5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 124550474
(5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2201904
(5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-methylimidazolidine-2,4-dione
CID 126200336
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126398730
1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1344352
1-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1237685

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (CID 126401054) is (5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1ccc(N2CCCCC2)cc1F.
What is the InChIKey of (5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is YTCSXOYJKQUTRG-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H19FN4O3/c22-18-13-16(25-10-2-1-3-11-25)5-4-14(18)12-17-19(27)24-21(29)26(20(17)28)15-6-8-23-9-7-15/h4-9,12-13H,1-3,10-11H2,(H,24,27,29)/b17-12+.
What are the key properties of (5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 394.41 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126401054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).