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

C18H31N7O2 — CID 111224993

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCOCCCN/C(=N\C)NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H31N7O2/c1-3-27-15-5-9-20-17(19-2)21-10-6-16(26)24-11-13-25(14-12-24)18-22-7-4-8-23-18/h4,7-8H,3,5-6,9-15H2,1-2H3,(H2,19,20,21)
InChIKeyXSBICKBFLMOAGY-UHFFFAOYSA-N
MW377.49 g/mol
LogP0.11
Rot. Bonds9

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

1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111224993) has the molecular formula C18H31N7O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111224993
Molecular FormulaC18H31N7O2
Molecular Weight377.49 g/mol
Exact Mass377.25
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCOCCCN/C(=N\C)NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H31N7O2/c1-3-27-15-5-9-20-17(19-2)21-10-6-16(26)24-11-13-25(14-12-24)18-22-7-4-8-23-18/h4,7-8H,3,5-6,9-15H2,1-2H3,(H2,19,20,21)
InChIKeyXSBICKBFLMOAGY-UHFFFAOYSA-N
XLogP0.11
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.11
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-[3-(2-methylpropoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111400982
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111645686
1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111608696
tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886330
1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110927945
2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111179658
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111606006
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111370433
1-(2-ethoxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111896591
2-(3-butoxypropyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111238806
2-methyl-1-(4-methylcyclohexyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111257101
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111233422

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111224993) is 1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCOCCCN/C(=N\C)NCCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is XSBICKBFLMOAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O2/c1-3-27-15-5-9-20-17(19-2)21-10-6-16(26)24-11-13-25(14-12-24)18-22-7-4-8-23-18/h4,7-8H,3,5-6,9-15H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 377.49 g/mol, XLogP of 0.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111224993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).