N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide

C18H22F2N6O — CID 119154608

IUPACN-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cc(F)ccc1F)N1CCN(c2nccn(C)c2=O)CC1
InChIInChI=1S/C18H22F2N6O/c1-21-18(23-12-13-11-14(19)3-4-15(13)20)26-9-7-25(8-10-26)16-17(27)24(2)6-5-22-16/h3-6,11H,7-10,12H2,1-2H3,(H,21,23)
InChIKeyPWLXTLGKTROPHB-UHFFFAOYSA-N
MW376.41 g/mol
LogP0.96
Rot. Bonds3

About N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide

N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide (PubChem CID 119154608) has the molecular formula C18H22F2N6O and a molecular weight of 376.41 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
PubChem CID119154608
Molecular FormulaC18H22F2N6O
Molecular Weight376.41 g/mol
Exact Mass376.18
IUPAC NameN-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cc(F)ccc1F)N1CCN(c2nccn(C)c2=O)CC1
InChIInChI=1S/C18H22F2N6O/c1-21-18(23-12-13-11-14(19)3-4-15(13)20)26-9-7-25(8-10-26)16-17(27)24(2)6-5-22-16/h3-6,11H,7-10,12H2,1-2H3,(H,21,23)
InChIKeyPWLXTLGKTROPHB-UHFFFAOYSA-N
XLogP0.96
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.96
H-Bond Donors ≤ 51
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'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 119152345
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
CID 119153099
N-[[3-(hydroxymethyl)phenyl]methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
CID 119159078
N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
CID 119153219
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 119153100
N-[(2-hydroxycyclopentyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
CID 119155719
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-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide
CID 119154604
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 119153096
N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide
CID 119162928
N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 119156818
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-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide (CID 119154608) is N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide is C/N=C(\NCc1cc(F)ccc1F)N1CCN(c2nccn(C)c2=O)CC1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide?
The InChIKey is PWLXTLGKTROPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N6O/c1-21-18(23-12-13-11-14(19)3-4-15(13)20)26-9-7-25(8-10-26)16-17(27)24(2)6-5-22-16/h3-6,11H,7-10,12H2,1-2H3,(H,21,23).
What are the key properties of N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide?
N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide has a molecular weight of 376.41 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 119154608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).