(4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one

C61H62Cl2F6N16O6 — CID 172950815

IUPAC(4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one
SMILESCc1cccc(Cl)c1CC(=O)C/C=N/Nc1ncc(F)c(N2CCOCC2)n1.Cc1cccc(Cl)c1CC(=O)c1cccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)n1.O=C(C/C=N/Nc1ncc(F)c(N2CCOCC2)n1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22ClFN6O2.C19H21ClFN5O2.C19H19F4N5O2/c1-15-4-2-6-18(24)17(15)12-21(32)20-7-3-5-16(28-20)13-27-30-23-26-14-19(25)22(29-23)31-8-10-33-11-9-31;1-13-3-2-4-16(20)15(13)11-14(27)5-6-23-25-19-22-12-17(21)18(24-19)26-7-9-28-10-8-26;20-16-12-24-18(26-17(16)28-6-8-30-9-7-28)27-25-5-4-15(29)11-13-2-1-3-14(10-13)19(21,22)23/h2-7,13-14H,8-12H2,1H3,(H,26,29,30);2-4,6,12H,5,7-11H2,1H3,(H,22,24,25);1-3,5,10,12H,4,6-9,11H2,(H,24,26,27)/b27-13+;23-6+;25-5+
InChIKeyJJHIIWQBOSUYIG-MAMXUBJMSA-N
MW1300.17 g/mol
LogP9.76
Rot. Bonds21

About (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one

(4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 172950815) has the molecular formula C61H62Cl2F6N16O6 and a molecular weight of 1300.17 g/mol. Its IUPAC name is (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name(4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one
PubChem CID172950815
Molecular FormulaC61H62Cl2F6N16O6
Molecular Weight1300.17 g/mol
Exact Mass1298.43
IUPAC Name(4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one
SMILESCc1cccc(Cl)c1CC(=O)C/C=N/Nc1ncc(F)c(N2CCOCC2)n1.Cc1cccc(Cl)c1CC(=O)c1cccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)n1.O=C(C/C=N/Nc1ncc(F)c(N2CCOCC2)n1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22ClFN6O2.C19H21ClFN5O2.C19H19F4N5O2/c1-15-4-2-6-18(24)17(15)12-21(32)20-7-3-5-16(28-20)13-27-30-23-26-14-19(25)22(29-23)31-8-10-33-11-9-31;1-13-3-2-4-16(20)15(13)11-14(27)5-6-23-25-19-22-12-17(21)18(24-19)26-7-9-28-10-8-26;20-16-12-24-18(26-17(16)28-6-8-30-9-7-28)27-25-5-4-15(29)11-13-2-1-3-14(10-13)19(21,22)23/h2-7,13-14H,8-12H2,1H3,(H,26,29,30);2-4,6,12H,5,7-11H2,1H3,(H,22,24,25);1-3,5,10,12H,4,6-9,11H2,(H,24,26,27)/b27-13+;23-6+;25-5+
InChIKeyJJHIIWQBOSUYIG-MAMXUBJMSA-N
XLogP9.76
TPSA252.02 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.17
LogP ≤ 59.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one (CID 172950815) is (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one is Cc1cccc(Cl)c1CC(=O)C/C=N/Nc1ncc(F)c(N2CCOCC2)n1.Cc1cccc(Cl)c1CC(=O)c1cccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)n1.O=C(C/C=N/Nc1ncc(F)c(N2CCOCC2)n1)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is JJHIIWQBOSUYIG-MAMXUBJMSA-N. The full InChI is InChI=1S/C23H22ClFN6O2.C19H21ClFN5O2.C19H19F4N5O2/c1-15-4-2-6-18(24)17(15)12-21(32)20-7-3-5-16(28-20)13-27-30-23-26-14-19(25)22(29-23)31-8-10-33-11-9-31;1-13-3-2-4-16(20)15(13)11-14(27)5-6-23-25-19-22-12-17(21)18(24-19)26-7-9-28-10-8-26;20-16-12-24-18(26-17(16)28-6-8-30-9-7-28)27-25-5-4-15(29)11-13-2-1-3-14(10-13)19(21,22)23/h2-7,13-14H,8-12H2,1H3,(H,26,29,30);2-4,6,12H,5,7-11H2,1H3,(H,22,24,25);1-3,5,10,12H,4,6-9,11H2,(H,24,26,27)/b27-13+;23-6+;25-5+.
What are the key properties of (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one?
(4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 1300.17 g/mol, XLogP of 9.76, 21 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one;2-(2-chloro-6-methylphenyl)-1-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]ethanone;(4E)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]-1-[3-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 172950815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).