N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C23H26FN7O — CID 111207608

IUPACN-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H26FN7O/c1-2-25-22(30-12-14-31(15-13-30)23-27-9-3-10-28-23)29-17-18-8-11-26-21(16-18)32-20-6-4-19(24)5-7-20/h3-11,16H,2,12-15,17H2,1H3,(H,25,29)
InChIKeyUBKGFMHTAISXLL-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.09
Rot. Bonds6

About N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111207608) has the molecular formula C23H26FN7O and a molecular weight of 435.51 g/mol. Its IUPAC name is N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111207608
Molecular FormulaC23H26FN7O
Molecular Weight435.51 g/mol
Exact Mass435.22
IUPAC NameN-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H26FN7O/c1-2-25-22(30-12-14-31(15-13-30)23-27-9-3-10-28-23)29-17-18-8-11-26-21(16-18)32-20-6-4-19(24)5-7-20/h3-11,16H,2,12-15,17H2,1H3,(H,25,29)
InChIKeyUBKGFMHTAISXLL-UHFFFAOYSA-N
XLogP3.09
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
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-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955872
N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111165778
ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155978
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205295
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205439
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205634
N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207167
N-ethyl-4-(2-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111149062
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207853
N-ethyl-N'-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206794
N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205420
N-ethyl-N'-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205208

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111207608) is N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is UBKGFMHTAISXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O/c1-2-25-22(30-12-14-31(15-13-30)23-27-9-3-10-28-23)29-17-18-8-11-26-21(16-18)32-20-6-4-19(24)5-7-20/h3-11,16H,2,12-15,17H2,1H3,(H,25,29).
What are the key properties of N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 435.51 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111207608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).