2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine

C19H24F3N5O — CID 78894810

IUPAC2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
SMILESFC(F)(F)COc1cccc(CNCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C19H24F3N5O/c20-19(21,22)15-28-17-4-1-3-16(13-17)14-23-7-8-26-9-11-27(12-10-26)18-24-5-2-6-25-18/h1-6,13,23H,7-12,14-15H2
InChIKeyJMBTYNVWABLJJA-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.33
Rot. Bonds8

About 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine

2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine (PubChem CID 78894810) has the molecular formula C19H24F3N5O and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
PubChem CID78894810
Molecular FormulaC19H24F3N5O
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC Name2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
SMILESFC(F)(F)COc1cccc(CNCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C19H24F3N5O/c20-19(21,22)15-28-17-4-1-3-16(13-17)14-23-7-8-26-9-11-27(12-10-26)18-24-5-2-6-25-18/h1-6,13,23H,7-12,14-15H2
InChIKeyJMBTYNVWABLJJA-UHFFFAOYSA-N
XLogP2.33
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 60872169
2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 60956669
1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 55793544
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111875956
1-[(2S)-4-methylmorpholin-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]methanamine
CID 95160732
N-(2-methoxyethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
CID 62575110
1-ethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268262
N-benzyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 62575078
2-(4-methylpiperidin-1-yl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60957544
1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 55922334
2-[4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 50972913
N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
CID 78895508

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine?
The IUPAC name of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine (CID 78894810) is 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine is FC(F)(F)COc1cccc(CNCCN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine?
The InChIKey is JMBTYNVWABLJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O/c20-19(21,22)15-28-17-4-1-3-16(13-17)14-23-7-8-26-9-11-27(12-10-26)18-24-5-2-6-25-18/h1-6,13,23H,7-12,14-15H2.
What are the key properties of 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine?
2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine has a molecular weight of 395.43 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 78894810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).