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

C12H20F3IN6 — CID 111773683

IUPAC2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCNc1nccc(C(F)(F)F)n1.I
InChIInChI=1S/C12H19F3N6.HI/c1-3-5-17-10(16-2)19-7-8-20-11-18-6-4-9(21-11)12(13,14)15;/h4,6H,3,5,7-8H2,1-2H3,(H2,16,17,19)(H,18,20,21);1H
InChIKeyTWJBDQKJWIERFH-UHFFFAOYSA-N
MW432.23 g/mol
LogP2.10
Rot. Bonds6

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

2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide (PubChem CID 111773683) has the molecular formula C12H20F3IN6 and a molecular weight of 432.23 g/mol. Its IUPAC name is 2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
PubChem CID111773683
Molecular FormulaC12H20F3IN6
Molecular Weight432.23 g/mol
Exact Mass432.07
IUPAC Name2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCNc1nccc(C(F)(F)F)n1.I
InChIInChI=1S/C12H19F3N6.HI/c1-3-5-17-10(16-2)19-7-8-20-11-18-6-4-9(21-11)12(13,14)15;/h4,6H,3,5,7-8H2,1-2H3,(H2,16,17,19)(H,18,20,21);1H
InChIKeyTWJBDQKJWIERFH-UHFFFAOYSA-N
XLogP2.10
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 52.10
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-(3-ethoxypropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111773602
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
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-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111776443
1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111772123
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111775654
2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111774452
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide (CID 111773683) is 2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide is CCCN/C(=N\C)NCCNc1nccc(C(F)(F)F)n1.I.
What is the InChIKey of 2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
The InChIKey is TWJBDQKJWIERFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N6.HI/c1-3-5-17-10(16-2)19-7-8-20-11-18-6-4-9(21-11)12(13,14)15;/h4,6H,3,5,7-8H2,1-2H3,(H2,16,17,19)(H,18,20,21);1H.
What are the key properties of 2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 432.23 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111773683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).