2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol

C18H17F3N4O2 — CID 177136147

IUPAC2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1cnc(/C=N/C23COC(C2)C3)c(N)n1
InChIInChI=1S/C18H17F3N4O2/c1-9-2-10(18(19,20)21)3-14(26)15(9)12-6-23-13(16(22)25-12)7-24-17-4-11(5-17)27-8-17/h2-3,6-7,11,26H,4-5,8H2,1H3,(H2,22,25)/b24-7+
InChIKeySDOVTTTZLYHPFZ-HCBMXOAHSA-N
MW378.35 g/mol
LogP3.11
Rot. Bonds3

About 2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol

2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 177136147) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID177136147
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1cnc(/C=N/C23COC(C2)C3)c(N)n1
InChIInChI=1S/C18H17F3N4O2/c1-9-2-10(18(19,20)21)3-14(26)15(9)12-6-23-13(16(22)25-12)7-24-17-4-11(5-17)27-8-17/h2-3,6-7,11,26H,4-5,8H2,1H3,(H2,22,25)/b24-7+
InChIKeySDOVTTTZLYHPFZ-HCBMXOAHSA-N
XLogP3.11
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-amino-5-(6-oxaspiro[2.5]octan-2-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136002
2-[6-amino-5-(3-oxabicyclo[3.1.0]hexan-6-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136148
2-[6-amino-5-[(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)iminomethyl]pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136039
2-[6-amino-5-[[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136540
4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol
CID 177136333
5-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-3-methyl-3-azabicyclo[3.1.0]hexan-2-one
CID 177136386
2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane
CID 177136568
2-[6-amino-5-[[(3S,4R)-3-methyloxan-4-yl]iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136373
acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine
CID 177136430
2-[6-amino-5-[C-(1-hydroxyethyl)-N-(oxolan-3-yl)carbonimidoyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136305
4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one
CID 177136277
[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium
CID 177136329

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 177136147) is 2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1cnc(/C=N/C23COC(C2)C3)c(N)n1.
What is the InChIKey of 2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is SDOVTTTZLYHPFZ-HCBMXOAHSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-9-2-10(18(19,20)21)3-14(26)15(9)12-6-23-13(16(22)25-12)7-24-17-4-11(5-17)27-8-17/h2-3,6-7,11,26H,4-5,8H2,1H3,(H2,22,25)/b24-7+.
What are the key properties of 2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 378.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 177136147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).