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

C17H21F3N6 — CID 111772178

IUPAC2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESC/N=C(/NCCNc1nccc(C(F)(F)F)n1)NCCc1ccccc1
InChIInChI=1S/C17H21F3N6/c1-21-15(22-9-7-13-5-3-2-4-6-13)24-11-12-25-16-23-10-8-14(26-16)17(18,19)20/h2-6,8,10H,7,9,11-12H2,1H3,(H2,21,22,24)(H,23,25,26)
InChIKeyMGSLBLHRNDFOGQ-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.32
Rot. Bonds7

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

2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (PubChem CID 111772178) has the molecular formula C17H21F3N6 and a molecular weight of 366.39 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
PubChem CID111772178
Molecular FormulaC17H21F3N6
Molecular Weight366.39 g/mol
Exact Mass366.18
IUPAC Name2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESC/N=C(/NCCNc1nccc(C(F)(F)F)n1)NCCc1ccccc1
InChIInChI=1S/C17H21F3N6/c1-21-15(22-9-7-13-5-3-2-4-6-13)24-11-12-25-16-23-10-8-14(26-16)17(18,19)20/h2-6,8,10H,7,9,11-12H2,1H3,(H2,21,22,24)(H,23,25,26)
InChIKeyMGSLBLHRNDFOGQ-UHFFFAOYSA-N
XLogP2.32
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (CID 111772178) is 2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is C/N=C(/NCCNc1nccc(C(F)(F)F)n1)NCCc1ccccc1.
What is the InChIKey of 2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The InChIKey is MGSLBLHRNDFOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6/c1-21-15(22-9-7-13-5-3-2-4-6-13)24-11-12-25-16-23-10-8-14(26-16)17(18,19)20/h2-6,8,10H,7,9,11-12H2,1H3,(H2,21,22,24)(H,23,25,26).
What are the key properties of 2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine has a molecular weight of 366.39 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 111772178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).