N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C19H25FN6O — CID 111205502

IUPACN-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccccc1F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H25FN6O/c1-2-21-18(24-14-17(27)15-6-3-4-7-16(15)20)25-10-12-26(13-11-25)19-22-8-5-9-23-19/h3-9,17,27H,2,10-14H2,1H3,(H,21,24)
InChIKeyKHLDJRKFPASUSP-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.44
Rot. Bonds5

About N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111205502) has the molecular formula C19H25FN6O and a molecular weight of 372.45 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111205502
Molecular FormulaC19H25FN6O
Molecular Weight372.45 g/mol
Exact Mass372.21
IUPAC NameN-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccccc1F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H25FN6O/c1-2-21-18(24-14-17(27)15-6-3-4-7-16(15)20)25-10-12-26(13-11-25)19-22-8-5-9-23-19/h3-9,17,27H,2,10-14H2,1H3,(H,21,24)
InChIKeyKHLDJRKFPASUSP-UHFFFAOYSA-N
XLogP1.44
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205501
N-ethyl-4-pyrimidin-2-yl-N'-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide
CID 119130694
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
N-ethyl-N'-(2-phenylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206958
N-ethyl-N'-(2-ethylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111983910
N'-[2-(dimethylamino)-2-phenylethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206539
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207853
N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111496108
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111994717
N-ethyl-N'-(2-methoxy-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205841
N'-[2-(diethylamino)propyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206429

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111205502) is N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CC(O)c1ccccc1F)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is KHLDJRKFPASUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O/c1-2-21-18(24-14-17(27)15-6-3-4-7-16(15)20)25-10-12-26(13-11-25)19-22-8-5-9-23-19/h3-9,17,27H,2,10-14H2,1H3,(H,21,24).
What are the key properties of N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 372.45 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111205502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).