1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine

C17H22F3N7 — CID 111773138

IUPAC1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESCCN/C(=N\CCc1ccccn1)NCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C17H22F3N7/c1-2-21-15(23-9-6-13-5-3-4-8-22-13)25-11-12-26-16-24-10-7-14(27-16)17(18,19)20/h3-5,7-8,10H,2,6,9,11-12H2,1H3,(H2,21,23,25)(H,24,26,27)
InChIKeyPMPSKAPKAIXUSW-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.10
Rot. Bonds8

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

1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (PubChem CID 111773138) has the molecular formula C17H22F3N7 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
PubChem CID111773138
Molecular FormulaC17H22F3N7
Molecular Weight381.41 g/mol
Exact Mass381.19
IUPAC Name1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESCCN/C(=N\CCc1ccccn1)NCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C17H22F3N7/c1-2-21-15(23-9-6-13-5-3-4-8-22-13)25-11-12-26-16-24-10-7-14(27-16)17(18,19)20/h3-5,7-8,10H,2,6,9,11-12H2,1H3,(H2,21,23,25)(H,24,26,27)
InChIKeyPMPSKAPKAIXUSW-UHFFFAOYSA-N
XLogP2.10
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111772123
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
1,3-diethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 86777068
N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111191360
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111772563
2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111772178
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111194200
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 109478212
2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111773683
1,2,3-tris(2-pyridin-2-ylethyl)guanidine
CID 102500512
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111169429
N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111192093

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (CID 111773138) is 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is CCN/C(=N\CCc1ccccn1)NCCNc1nccc(C(F)(F)F)n1.
What is the InChIKey of 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The InChIKey is PMPSKAPKAIXUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N7/c1-2-21-15(23-9-6-13-5-3-4-8-22-13)25-11-12-26-16-24-10-7-14(27-16)17(18,19)20/h3-5,7-8,10H,2,6,9,11-12H2,1H3,(H2,21,23,25)(H,24,26,27).
What are the key properties of 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine has a molecular weight of 381.41 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 111773138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).