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

C19H25FN6O2 — CID 119153099

IUPACN-[2-(4-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(O)c1ccc(F)cc1)N1CCN(c2nccn(C)c2=O)CC1
InChIInChI=1S/C19H25FN6O2/c1-21-19(23-13-16(27)14-3-5-15(20)6-4-14)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)
InChIKeyLFKJCVLMXYWVOM-UHFFFAOYSA-N
MW388.45 g/mol
LogP0.35
Rot. Bonds4

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

N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide (PubChem CID 119153099) has the molecular formula C19H25FN6O2 and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
PubChem CID119153099
Molecular FormulaC19H25FN6O2
Molecular Weight388.45 g/mol
Exact Mass388.20
IUPAC NameN-[2-(4-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(O)c1ccc(F)cc1)N1CCN(c2nccn(C)c2=O)CC1
InChIInChI=1S/C19H25FN6O2/c1-21-19(23-13-16(27)14-3-5-15(20)6-4-14)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)
InChIKeyLFKJCVLMXYWVOM-UHFFFAOYSA-N
XLogP0.35
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.35
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'}

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Related Compounds

N-[2-hydroxy-2-(4-methylphenyl)ethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 119153096
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 119153100
N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
CID 119154608
N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide
CID 119162928
N-[[3-(hydroxymethyl)phenyl]methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
CID 119159078
N-ethyl-N'-(2-hydroxy-2-phenylethyl)-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 119153176
N-[2-(4-hydroxyphenyl)ethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 119154511
N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 119152345
N-[(2-hydroxycyclopentyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
CID 119155719
N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide
CID 119154604
N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
CID 119153219
N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 119160085

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide (CID 119153099) is N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide is C/N=C(\NCC(O)c1ccc(F)cc1)N1CCN(c2nccn(C)c2=O)CC1.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide?
The InChIKey is LFKJCVLMXYWVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O2/c1-21-19(23-13-16(27)14-3-5-15(20)6-4-14)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).
What are the key properties of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide?
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide has a molecular weight of 388.45 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 119153099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).