N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C19H26FIN6 — CID 111205295

IUPACN-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C19H25FN6.HI/c1-3-21-18(24-14-16-6-5-15(2)17(20)13-16)25-9-11-26(12-10-25)19-22-7-4-8-23-19;/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,24);1H
InChIKeyTWMDHURKCGJCST-UHFFFAOYSA-N
MW484.36 g/mol
LogP2.83
Rot. Bonds4

About N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111205295) has the molecular formula C19H26FIN6 and a molecular weight of 484.36 g/mol. Its IUPAC name is N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111205295
Molecular FormulaC19H26FIN6
Molecular Weight484.36 g/mol
Exact Mass484.12
IUPAC NameN-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C19H25FN6.HI/c1-3-21-18(24-14-16-6-5-15(2)17(20)13-16)25-9-11-26(12-10-25)19-22-7-4-8-23-19;/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,24);1H
InChIKeyTWMDHURKCGJCST-UHFFFAOYSA-N
XLogP2.83
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219239
N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205419
N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207819
N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205420
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205439
N'-[(4-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207960
N-ethyl-N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207167
N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220476
N-[(3-fluoro-4-methylphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206272
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205634
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111845412
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205443

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111205295) is N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(C)c(F)c1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is TWMDHURKCGJCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6.HI/c1-3-21-18(24-14-16-6-5-15(2)17(20)13-16)25-9-11-26(12-10-25)19-22-7-4-8-23-19;/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,24);1H.
What are the key properties of N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 484.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111205295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).