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

C16H19F4IN6 — CID 111773789

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNc1nccc(C(F)(F)F)n1)NCc1ccc(F)cc1.I
InChIInChI=1S/C16H18F4N6.HI/c1-21-14(25-10-11-2-4-12(17)5-3-11)23-8-9-24-15-22-7-6-13(26-15)16(18,19)20;/h2-7H,8-10H2,1H3,(H2,21,23,25)(H,22,24,26);1H
InChIKeyJGNUBKBJPULJAY-UHFFFAOYSA-N
MW498.27 g/mol
LogP3.03
Rot. Bonds6

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

1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide (PubChem CID 111773789) has the molecular formula C16H19F4IN6 and a molecular weight of 498.27 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
PubChem CID111773789
Molecular FormulaC16H19F4IN6
Molecular Weight498.27 g/mol
Exact Mass498.07
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNc1nccc(C(F)(F)F)n1)NCc1ccc(F)cc1.I
InChIInChI=1S/C16H18F4N6.HI/c1-21-14(25-10-11-2-4-12(17)5-3-11)23-8-9-24-15-22-7-6-13(26-15)16(18,19)20;/h2-7H,8-10H2,1H3,(H2,21,23,25)(H,22,24,26);1H
InChIKeyJGNUBKBJPULJAY-UHFFFAOYSA-N
XLogP3.03
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.27
LogP ≤ 53.03
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

2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111773683
2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111774452
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111776443
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
N-tert-butyl-2-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111776179
2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111775491
1-(3-ethoxypropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111773602
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111775654
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111775066
1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111775308
1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111772123

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide (CID 111773789) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide is C/N=C(/NCCNc1nccc(C(F)(F)F)n1)NCc1ccc(F)cc1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
The InChIKey is JGNUBKBJPULJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N6.HI/c1-21-14(25-10-11-2-4-12(17)5-3-11)23-8-9-24-15-22-7-6-13(26-15)16(18,19)20;/h2-7H,8-10H2,1H3,(H2,21,23,25)(H,22,24,26);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 498.27 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111773789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).