1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C18H27IN8 — CID 111062124

IUPAC1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCN1CCN(c2ncccn2)CC1)NCCc1ccccn1
InChIInChI=1S/C18H26N8.HI/c19-17(21-9-5-16-4-1-2-6-20-16)22-10-11-25-12-14-26(15-13-25)18-23-7-3-8-24-18;/h1-4,6-8H,5,9-15H2,(H3,19,21,22);1H
InChIKeyKPLLHSWEKJPWII-UHFFFAOYSA-N
MW482.37 g/mol
LogP0.76
Rot. Bonds7

About 1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide

1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111062124) has the molecular formula C18H27IN8 and a molecular weight of 482.37 g/mol. Its IUPAC name is 1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111062124
Molecular FormulaC18H27IN8
Molecular Weight482.37 g/mol
Exact Mass482.14
IUPAC Name1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCN1CCN(c2ncccn2)CC1)NCCc1ccccn1
InChIInChI=1S/C18H26N8.HI/c19-17(21-9-5-16-4-1-2-6-20-16)22-10-11-25-12-14-26(15-13-25)18-23-7-3-8-24-18;/h1-4,6-8H,5,9-15H2,(H3,19,21,22);1H
InChIKeyKPLLHSWEKJPWII-UHFFFAOYSA-N
XLogP0.76
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111043415
2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111061951
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111194092
2-(4-morpholin-4-ylbutyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111059887
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111567241
1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111043370
2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111040718
2-[3-(3-methylpiperidin-1-yl)propyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111056945
1-(2-pyridin-2-ylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800785
2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111023101
2-octyl-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024681
2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111062156

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111062124) is 1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is I.N/C(=N\CCN1CCN(c2ncccn2)CC1)NCCc1ccccn1.
What is the InChIKey of 1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is KPLLHSWEKJPWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8.HI/c19-17(21-9-5-16-4-1-2-6-20-16)22-10-11-25-12-14-26(15-13-25)18-23-7-3-8-24-18;/h1-4,6-8H,5,9-15H2,(H3,19,21,22);1H.
What are the key properties of 1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 482.37 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111062124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).