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

C16H29N7 — CID 111043370

IUPAC1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCCCN/C(N)=N/CCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H29N7/c1-2-3-6-18-15(17)19-9-5-10-22-11-13-23(14-12-22)16-20-7-4-8-21-16/h4,7-8H,2-3,5-6,9-14H2,1H3,(H3,17,18,19)
InChIKeyILUFTSWSLYTCOL-UHFFFAOYSA-N
MW319.46 g/mol
LogP0.69
Rot. Bonds8

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

1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111043370) has the molecular formula C16H29N7 and a molecular weight of 319.46 g/mol. Its IUPAC name is 1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111043370
Molecular FormulaC16H29N7
Molecular Weight319.46 g/mol
Exact Mass319.25
IUPAC Name1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCCCN/C(N)=N/CCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H29N7/c1-2-3-6-18-15(17)19-9-5-10-22-11-13-23(14-12-22)16-20-7-4-8-21-16/h4,7-8H,2-3,5-6,9-14H2,1H3,(H3,17,18,19)
InChIKeyILUFTSWSLYTCOL-UHFFFAOYSA-N
XLogP0.69
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 50.69
H-Bond Donors ≤ 52
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

1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111043415
1-ethyl-3-pentyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111129216
1-butyl-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111150304
1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111062124
2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111062156
1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111159043
1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111035074
1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057070
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide
CID 111066778
1-butyl-2-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500452
ethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111043418
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-propylguanidine
CID 111082413

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111043370) is 1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCCCN/C(N)=N/CCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is ILUFTSWSLYTCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7/c1-2-3-6-18-15(17)19-9-5-10-22-11-13-23(14-12-22)16-20-7-4-8-21-16/h4,7-8H,2-3,5-6,9-14H2,1H3,(H3,17,18,19).
What are the key properties of 1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 319.46 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111043370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).