2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C15H26IN7 — CID 111062156

IUPAC2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCN1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C15H25N7.HI/c1-13(2)12-20-14(16)17-6-7-21-8-10-22(11-9-21)15-18-4-3-5-19-15;/h3-5H,1,6-12H2,2H3,(H3,16,17,20);1H
InChIKeyZYDOSNRDXCEDMU-UHFFFAOYSA-N
MW431.33 g/mol
LogP0.70
Rot. Bonds6

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

2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111062156) has the molecular formula C15H26IN7 and a molecular weight of 431.33 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111062156
Molecular FormulaC15H26IN7
Molecular Weight431.33 g/mol
Exact Mass431.13
IUPAC Name2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCN1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C15H25N7.HI/c1-13(2)12-20-14(16)17-6-7-21-8-10-22(11-9-21)15-18-4-3-5-19-15;/h3-5H,1,6-12H2,2H3,(H3,16,17,20);1H
InChIKeyZYDOSNRDXCEDMU-UHFFFAOYSA-N
XLogP0.70
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 50.70
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111057045
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111057483
1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111043370
1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111062124
1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111043415
2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 110980986
2-(2-methylprop-2-enyl)-1-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059920
1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111029596
1-butyl-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111150304
(2S)-2-amino-4-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pentanamide
CID 119902328
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111233078
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111701108

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111062156) is 2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCN1CCN(c2ncccn2)CC1.I.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ZYDOSNRDXCEDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7.HI/c1-13(2)12-20-14(16)17-6-7-21-8-10-22(11-9-21)15-18-4-3-5-19-15;/h3-5H,1,6-12H2,2H3,(H3,16,17,20);1H.
What are the key properties of 2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 431.33 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111062156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).