1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine

C17H21F3N6 — CID 111800872

IUPAC1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESCC(C)c1cccc(N/C(N)=N/CCNc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H21F3N6/c1-11(2)12-4-3-5-13(10-12)25-15(21)22-8-9-24-16-23-7-6-14(26-16)17(18,19)20/h3-7,10-11H,8-9H2,1-2H3,(H3,21,22,25)(H,23,24,26)
InChIKeyHEATWIAWJDINQT-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.46
Rot. Bonds6

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

1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (PubChem CID 111800872) has the molecular formula C17H21F3N6 and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
PubChem CID111800872
Molecular FormulaC17H21F3N6
Molecular Weight366.39 g/mol
Exact Mass366.18
IUPAC Name1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESCC(C)c1cccc(N/C(N)=N/CCNc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H21F3N6/c1-11(2)12-4-3-5-13(10-12)25-15(21)22-8-9-24-16-23-7-6-14(26-16)17(18,19)20/h3-7,10-11H,8-9H2,1-2H3,(H3,21,22,25)(H,23,24,26)
InChIKeyHEATWIAWJDINQT-UHFFFAOYSA-N
XLogP3.46
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.46
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-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
CID 122099159
1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111800929
1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800908
1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111073182
1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800902
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800912
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111811440
1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050401
1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111046696
2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111100417
2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111043793

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (CID 111800872) is 1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is CC(C)c1cccc(N/C(N)=N/CCNc2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of 1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The InChIKey is HEATWIAWJDINQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6/c1-11(2)12-4-3-5-13(10-12)25-15(21)22-8-9-24-16-23-7-6-14(26-16)17(18,19)20/h3-7,10-11H,8-9H2,1-2H3,(H3,21,22,25)(H,23,24,26).
What are the key properties of 1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine has a molecular weight of 366.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 111800872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).