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

C17H18F6N6 — CID 111774452

IUPAC2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESC/N=C(/NCCNc1nccc(C(F)(F)F)n1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F6N6/c1-24-14(28-10-11-3-2-4-12(9-11)16(18,19)20)26-7-8-27-15-25-6-5-13(29-15)17(21,22)23/h2-6,9H,7-8,10H2,1H3,(H2,24,26,28)(H,25,27,29)
InChIKeyXRABWTQUYZPZLK-UHFFFAOYSA-N
MW420.36 g/mol
LogP3.29
Rot. Bonds6

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

2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (PubChem CID 111774452) has the molecular formula C17H18F6N6 and a molecular weight of 420.36 g/mol. Its IUPAC name is 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
PubChem CID111774452
Molecular FormulaC17H18F6N6
Molecular Weight420.36 g/mol
Exact Mass420.15
IUPAC Name2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESC/N=C(/NCCNc1nccc(C(F)(F)F)n1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F6N6/c1-24-14(28-10-11-3-2-4-12(9-11)16(18,19)20)26-7-8-27-15-25-6-5-13(29-15)17(21,22)23/h2-6,9H,7-8,10H2,1H3,(H2,24,26,28)(H,25,27,29)
InChIKeyXRABWTQUYZPZLK-UHFFFAOYSA-N
XLogP3.29
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 53.29
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'}

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Related Compounds

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
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111775654
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111776443
2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111773683
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
2-methyl-1-(2-phenoxyethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111771517
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
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
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111194547

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (CID 111774452) is 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is C/N=C(/NCCNc1nccc(C(F)(F)F)n1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The InChIKey is XRABWTQUYZPZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N6/c1-24-14(28-10-11-3-2-4-12(9-11)16(18,19)20)26-7-8-27-15-25-6-5-13(29-15)17(21,22)23/h2-6,9H,7-8,10H2,1H3,(H2,24,26,28)(H,25,27,29).
What are the key properties of 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine has a molecular weight of 420.36 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 111774452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).