1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine

C16H17Cl2F3N6 — CID 111800912

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESCC(N/C(N)=N/CCNc1nccc(C(F)(F)F)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2F3N6/c1-9(11-3-2-10(17)8-12(11)18)26-14(22)23-6-7-25-15-24-5-4-13(27-15)16(19,20)21/h2-5,8-9H,6-7H2,1H3,(H3,22,23,26)(H,24,25,27)
InChIKeyJTCHXXPKIMLFNG-UHFFFAOYSA-N
MW421.25 g/mol
LogP3.88
Rot. Bonds6

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine

1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (PubChem CID 111800912) has the molecular formula C16H17Cl2F3N6 and a molecular weight of 421.25 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
PubChem CID111800912
Molecular FormulaC16H17Cl2F3N6
Molecular Weight421.25 g/mol
Exact Mass420.08
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESCC(N/C(N)=N/CCNc1nccc(C(F)(F)F)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2F3N6/c1-9(11-3-2-10(17)8-12(11)18)26-14(22)23-6-7-25-15-24-5-4-13(27-15)16(19,20)21/h2-5,8-9H,6-7H2,1H3,(H3,22,23,26)(H,24,25,27)
InChIKeyJTCHXXPKIMLFNG-UHFFFAOYSA-N
XLogP3.88
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 53.88
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-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800908
1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800872
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate
CID 111804944
1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111800929
tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111044747
tert-butyl N-[4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]butyl]carbamate;hydroiodide
CID 110027016
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111072627
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]-4-fluorobenzamide
CID 138997614
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802421

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (CID 111800912) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is CC(N/C(N)=N/CCNc1nccc(C(F)(F)F)n1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The InChIKey is JTCHXXPKIMLFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2F3N6/c1-9(11-3-2-10(17)8-12(11)18)26-14(22)23-6-7-25-15-24-5-4-13(27-15)16(19,20)21/h2-5,8-9H,6-7H2,1H3,(H3,22,23,26)(H,24,25,27).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine has a molecular weight of 421.25 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 111800912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).