N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C20H28FIN6O2 — CID 111207853

IUPACN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H27FN6O2.HI/c1-2-22-19(25-14-17(28)15-29-18-6-4-16(21)5-7-18)26-10-12-27(13-11-26)20-23-8-3-9-24-20;/h3-9,17,28H,2,10-15H2,1H3,(H,22,25);1H
InChIKeyHZPOWKGBCJHDHP-UHFFFAOYSA-N
MW530.39 g/mol
LogP1.76
Rot. Bonds7

About N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111207853) has the molecular formula C20H28FIN6O2 and a molecular weight of 530.39 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111207853
Molecular FormulaC20H28FIN6O2
Molecular Weight530.39 g/mol
Exact Mass530.13
IUPAC NameN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H27FN6O2.HI/c1-2-22-19(25-14-17(28)15-29-18-6-4-16(21)5-7-18)26-10-12-27(13-11-26)20-23-8-3-9-24-20;/h3-9,17,28H,2,10-15H2,1H3,(H,22,25);1H
InChIKeyHZPOWKGBCJHDHP-UHFFFAOYSA-N
XLogP1.76
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207233
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425799
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111378427
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167529
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
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-ethylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111983910
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111993110
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205502
N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205673

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111207853) is N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is HZPOWKGBCJHDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O2.HI/c1-2-22-19(25-14-17(28)15-29-18-6-4-16(21)5-7-18)26-10-12-27(13-11-26)20-23-8-3-9-24-20;/h3-9,17,28H,2,10-15H2,1H3,(H,22,25);1H.
What are the key properties of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 530.39 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111207853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).