1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]piperazin-2-one

C20H22F4N8O2 — CID 58877174

IUPAC1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]piperazin-2-one
SMILESO=C1CN(Nc2cccc(C(F)(F)F)c2)CCN1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C20H22F4N8O2/c21-16-11-25-19(27-18(16)30-6-8-34-9-7-30)28-26-13-31-4-5-32(12-17(31)33)29-15-3-1-2-14(10-15)20(22,23)24/h1-3,10-11,13,29H,4-9,12H2,(H,25,27,28)/b26-13+
InChIKeyIHCDNRMRHARLNX-LGJNPRDNSA-N
MW482.44 g/mol
LogP2.00
Rot. Bonds6

About 1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]piperazin-2-one

1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]piperazin-2-one (PubChem CID 58877174) has the molecular formula C20H22F4N8O2 and a molecular weight of 482.44 g/mol. Its IUPAC name is 1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]piperazin-2-one.

Molecular Properties

Compound Name1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]piperazin-2-one
PubChem CID58877174
Molecular FormulaC20H22F4N8O2
Molecular Weight482.44 g/mol
Exact Mass482.18
IUPAC Name1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]piperazin-2-one
SMILESO=C1CN(Nc2cccc(C(F)(F)F)c2)CCN1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C20H22F4N8O2/c21-16-11-25-19(27-18(16)30-6-8-34-9-7-30)28-26-13-31-4-5-32(12-17(31)33)29-15-3-1-2-14(10-15)20(22,23)24/h1-3,10-11,13,29H,4-9,12H2,(H,25,27,28)/b26-13+
InChIKeyIHCDNRMRHARLNX-LGJNPRDNSA-N
XLogP2.00
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylidene-3-[3-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 89133069
6-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine
CID 25073587
5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 91000313
N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 126071252
N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 91000311
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methoxy-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
CID 58877338
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-pyrazin-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 58877278
3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide
CID 58876934
5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine
CID 58876751
3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]propan-1-ol
CID 143727682
5-fluoro-4-morpholin-4-yl-N-[(Z)-(4-morpholin-4-yl-3-nitrosophenyl)methylideneamino]pyrimidin-2-amine
CID 118070379
3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propyl-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol
CID 58876840

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]piperazin-2-one?
The IUPAC name of 1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]piperazin-2-one (CID 58877174) is 1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]piperazin-2-one.
What is the SMILES notation for 1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]piperazin-2-one?
The canonical SMILES for 1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]piperazin-2-one is O=C1CN(Nc2cccc(C(F)(F)F)c2)CCN1/C=N/Nc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]piperazin-2-one?
The InChIKey is IHCDNRMRHARLNX-LGJNPRDNSA-N. The full InChI is InChI=1S/C20H22F4N8O2/c21-16-11-25-19(27-18(16)30-6-8-34-9-7-30)28-26-13-31-4-5-32(12-17(31)33)29-15-3-1-2-14(10-15)20(22,23)24/h1-3,10-11,13,29H,4-9,12H2,(H,25,27,28)/b26-13+.
What are the key properties of 1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]piperazin-2-one?
1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]piperazin-2-one has a molecular weight of 482.44 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-[3-(trifluoromethyl)anilino]piperazin-2-one is sourced from PubChem (CID 58877174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).