2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C18H33N7S — CID 111629150

IUPAC2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCCSC)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H33N7S/c1-19-17(20-7-3-4-16-26-2)21-10-6-11-24-12-14-25(15-13-24)18-22-8-5-9-23-18/h5,8-9H,3-4,6-7,10-16H2,1-2H3,(H2,19,20,21)
InChIKeyIUCHHFJCZHMEIQ-UHFFFAOYSA-N
MW379.58 g/mol
LogP1.30
Rot. Bonds10

About 2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111629150) has the molecular formula C18H33N7S and a molecular weight of 379.58 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111629150
Molecular FormulaC18H33N7S
Molecular Weight379.58 g/mol
Exact Mass379.25
IUPAC Name2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCCSC)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H33N7S/c1-19-17(20-7-3-4-16-26-2)21-10-6-11-24-12-14-25(15-13-24)18-22-8-5-9-23-18/h5,8-9H,3-4,6-7,10-16H2,1-2H3,(H2,19,20,21)
InChIKeyIUCHHFJCZHMEIQ-UHFFFAOYSA-N
XLogP1.30
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.58
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methyl-1-(5-methylhexyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111580346
1-butyl-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111150304
1-(2-ethoxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111896591
1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111240406
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111232965
1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111128162
1-(2-cycloheptyloxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111576356
2-methyl-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940892
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111710300
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111845493
2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 110977851
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109432182

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111629150) is 2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is C/N=C(\NCCCCSC)NCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is IUCHHFJCZHMEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7S/c1-19-17(20-7-3-4-16-26-2)21-10-6-11-24-12-14-25(15-13-24)18-22-8-5-9-23-18/h5,8-9H,3-4,6-7,10-16H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 379.58 g/mol, XLogP of 1.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111629150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).