N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C19H26FIN6S — CID 119156813

IUPACN-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1SC)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C19H25FN6S.HI/c1-3-21-18(24-14-15-13-16(20)5-6-17(15)27-2)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
InChIKeyDNBITAWRVLJJQI-UHFFFAOYSA-N
MW516.43 g/mol
LogP3.24
Rot. Bonds5

About N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119156813) has the molecular formula C19H26FIN6S and a molecular weight of 516.43 g/mol. Its IUPAC name is N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID119156813
Molecular FormulaC19H26FIN6S
Molecular Weight516.43 g/mol
Exact Mass516.10
IUPAC NameN-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1SC)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C19H25FN6S.HI/c1-3-21-18(24-14-15-13-16(20)5-6-17(15)27-2)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
InChIKeyDNBITAWRVLJJQI-UHFFFAOYSA-N
XLogP3.24
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 53.24
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205820
N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205477
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205295
N-ethyl-N'-(naphthalen-1-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207780
N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207608
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207853
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206824
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205439
N-ethyl-N'-(2-ethylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111983910
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205634
N-ethyl-N'-(furan-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205123

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 119156813) is N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1SC)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is DNBITAWRVLJJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6S.HI/c1-3-21-18(24-14-15-13-16(20)5-6-17(15)27-2)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'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 516.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119156813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).