1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide

C15H26F3IN6 — CID 111772123

IUPAC1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
SMILESCCCCC/N=C(\NCC)NCCNc1nccc(C(F)(F)F)n1.I
InChIInChI=1S/C15H25F3N6.HI/c1-3-5-6-8-20-13(19-4-2)22-10-11-23-14-21-9-7-12(24-14)15(16,17)18;/h7,9H,3-6,8,10-11H2,1-2H3,(H2,19,20,22)(H,21,23,24);1H
InChIKeyJDEUFODKZDQKDM-UHFFFAOYSA-N
MW474.31 g/mol
LogP3.27
Rot. Bonds9

About 1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide

1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide (PubChem CID 111772123) has the molecular formula C15H26F3IN6 and a molecular weight of 474.31 g/mol. Its IUPAC name is 1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
PubChem CID111772123
Molecular FormulaC15H26F3IN6
Molecular Weight474.31 g/mol
Exact Mass474.12
IUPAC Name1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
SMILESCCCCC/N=C(\NCC)NCCNc1nccc(C(F)(F)F)n1.I
InChIInChI=1S/C15H25F3N6.HI/c1-3-5-6-8-20-13(19-4-2)22-10-11-23-14-21-9-7-12(24-14)15(16,17)18;/h7,9H,3-6,8,10-11H2,1-2H3,(H2,19,20,22)(H,21,23,24);1H
InChIKeyJDEUFODKZDQKDM-UHFFFAOYSA-N
XLogP3.27
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111772563
1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111773138
2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111773683
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 109478212
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111773979
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111771466
1-(3-ethoxypropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111773602
1-ethyl-2-hexyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689951
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111773789
2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111772178
2-methyl-1-(2-phenoxyethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111771517
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111776443

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide (CID 111772123) is 1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide is CCCCC/N=C(\NCC)NCCNc1nccc(C(F)(F)F)n1.I.
What is the InChIKey of 1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
The InChIKey is JDEUFODKZDQKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N6.HI/c1-3-5-6-8-20-13(19-4-2)22-10-11-23-14-21-9-7-12(24-14)15(16,17)18;/h7,9H,3-6,8,10-11H2,1-2H3,(H2,19,20,22)(H,21,23,24);1H.
What are the key properties of 1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 474.31 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111772123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).