1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide

C18H24F3IN6 — CID 111800929

IUPAC1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CCNc2nccc(C(F)(F)F)n2)cc1.I
InChIInChI=1S/C18H23F3N6.HI/c1-3-12(2)13-4-6-14(7-5-13)26-16(22)23-10-11-25-17-24-9-8-15(27-17)18(19,20)21;/h4-9,12H,3,10-11H2,1-2H3,(H3,22,23,26)(H,24,25,27);1H
InChIKeyQPTSCTJVYZRSQG-UHFFFAOYSA-N
MW508.33 g/mol
LogP4.47
Rot. Bonds7

About 1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide

1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide (PubChem CID 111800929) has the molecular formula C18H24F3IN6 and a molecular weight of 508.33 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
PubChem CID111800929
Molecular FormulaC18H24F3IN6
Molecular Weight508.33 g/mol
Exact Mass508.11
IUPAC Name1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CCNc2nccc(C(F)(F)F)n2)cc1.I
InChIInChI=1S/C18H23F3N6.HI/c1-3-12(2)13-4-6-14(7-5-13)26-16(22)23-10-11-25-17-24-9-8-15(27-17)18(19,20)21;/h4-9,12H,3,10-11H2,1-2H3,(H3,22,23,26)(H,24,25,27);1H
InChIKeyQPTSCTJVYZRSQG-UHFFFAOYSA-N
XLogP4.47
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.33
LogP ≤ 54.47
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-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800872
1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800902
1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800908
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111094948
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800912
1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide
CID 111811503
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026934
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111773979
4-(trifluoromethyl)-N-(2,2,3-trimethylbutyl)pyrimidin-2-amine
CID 102609044
1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111091178

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide (CID 111800929) is 1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide is CCC(C)c1ccc(N/C(N)=N/CCNc2nccc(C(F)(F)F)n2)cc1.I.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
The InChIKey is QPTSCTJVYZRSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6.HI/c1-3-12(2)13-4-6-14(7-5-13)26-16(22)23-10-11-25-17-24-9-8-15(27-17)18(19,20)21;/h4-9,12H,3,10-11H2,1-2H3,(H3,22,23,26)(H,24,25,27);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?
1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 508.33 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111800929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).