N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide

C19H26FIN6O2 — CID 119153100

IUPACN-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(O)c1ccccc1F)N1CCN(c2nccn(C)c2=O)CC1.I
InChIInChI=1S/C19H25FN6O2.HI/c1-21-19(23-13-16(27)14-5-3-4-6-15(14)20)26-11-9-25(10-12-26)17-18(28)24(2)8-7-22-17;/h3-8,16,27H,9-13H2,1-2H3,(H,21,23);1H
InChIKeyVDIWSLWHEWLUEF-UHFFFAOYSA-N
MW516.36 g/mol
LogP0.97
Rot. Bonds4

About N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide

N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 119153100) has the molecular formula C19H26FIN6O2 and a molecular weight of 516.36 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID119153100
Molecular FormulaC19H26FIN6O2
Molecular Weight516.36 g/mol
Exact Mass516.11
IUPAC NameN-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(O)c1ccccc1F)N1CCN(c2nccn(C)c2=O)CC1.I
InChIInChI=1S/C19H25FN6O2.HI/c1-21-19(23-13-16(27)14-5-3-4-6-15(14)20)26-11-9-25(10-12-26)17-18(28)24(2)8-7-22-17;/h3-8,16,27H,9-13H2,1-2H3,(H,21,23);1H
InChIKeyVDIWSLWHEWLUEF-UHFFFAOYSA-N
XLogP0.97
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.36
LogP ≤ 50.97
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 119153100) is N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(O)c1ccccc1F)N1CCN(c2nccn(C)c2=O)CC1.I.
What is the InChIKey of N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VDIWSLWHEWLUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O2.HI/c1-21-19(23-13-16(27)14-5-3-4-6-15(14)20)26-11-9-25(10-12-26)17-18(28)24(2)8-7-22-17;/h3-8,16,27H,9-13H2,1-2H3,(H,21,23);1H.
What are the key properties of N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 516.36 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119153100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).