N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C17H22N6S — CID 119117550

IUPACN'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\CCSc1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H22N6S/c18-16(19-9-14-24-15-5-2-1-3-6-15)22-10-12-23(13-11-22)17-20-7-4-8-21-17/h1-8H,9-14H2,(H2,18,19)
InChIKeyPLLKXWPQXUIKBF-UHFFFAOYSA-N
MW342.47 g/mol
LogP1.71
Rot. Bonds5

About N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 119117550) has the molecular formula C17H22N6S and a molecular weight of 342.47 g/mol. Its IUPAC name is N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID119117550
Molecular FormulaC17H22N6S
Molecular Weight342.47 g/mol
Exact Mass342.16
IUPAC NameN'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\CCSc1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H22N6S/c18-16(19-9-14-24-15-5-2-1-3-6-15)22-10-12-23(13-11-22)17-20-7-4-8-21-17/h1-8H,9-14H2,(H2,18,19)
InChIKeyPLLKXWPQXUIKBF-UHFFFAOYSA-N
XLogP1.71
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(2-phenylsulfanylethyl)morpholine-4-carboximidamide
CID 111033052
N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119148330
N'-phenyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 62362264
N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119813
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111027125
N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121003
N'-[2-[cyclopropyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120397
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180
N'-[(1-phenylcyclobutyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119117895
N'-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122096660
N'-[2-(2,4-dichlorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117163

Frequently Asked Questions

What is the IUPAC name of N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 119117550) is N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide is N/C(=N\CCSc1ccccc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is PLLKXWPQXUIKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S/c18-16(19-9-14-24-15-5-2-1-3-6-15)22-10-12-23(13-11-22)17-20-7-4-8-21-17/h1-8H,9-14H2,(H2,18,19).
What are the key properties of N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 342.47 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 119117550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).