5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

C20H15F3N6O2S — CID 53477435

IUPAC5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESCSc1nc(N)cc(Oc2ccc(-c3nnc(Nc4cccc(C(F)(F)F)c4)o3)cc2)n1
InChIInChI=1S/C20H15F3N6O2S/c1-32-19-26-15(24)10-16(27-19)30-14-7-5-11(6-8-14)17-28-29-18(31-17)25-13-4-2-3-12(9-13)20(21,22)23/h2-10H,1H3,(H,25,29)(H2,24,26,27)
InChIKeyLGVIAVOWYPTATO-UHFFFAOYSA-N
MW460.44 g/mol
LogP5.39
Rot. Bonds6

About 5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 53477435) has the molecular formula C20H15F3N6O2S and a molecular weight of 460.44 g/mol. Its IUPAC name is 5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID53477435
Molecular FormulaC20H15F3N6O2S
Molecular Weight460.44 g/mol
Exact Mass460.09
IUPAC Name5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESCSc1nc(N)cc(Oc2ccc(-c3nnc(Nc4cccc(C(F)(F)F)c4)o3)cc2)n1
InChIInChI=1S/C20H15F3N6O2S/c1-32-19-26-15(24)10-16(27-19)30-14-7-5-11(6-8-14)17-28-29-18(31-17)25-13-4-2-3-12(9-13)20(21,22)23/h2-10H,1H3,(H,25,29)(H2,24,26,27)
InChIKeyLGVIAVOWYPTATO-UHFFFAOYSA-N
XLogP5.39
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (CID 53477435) is 5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is CSc1nc(N)cc(Oc2ccc(-c3nnc(Nc4cccc(C(F)(F)F)c4)o3)cc2)n1.
What is the InChIKey of 5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is LGVIAVOWYPTATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2S/c1-32-19-26-15(24)10-16(27-19)30-14-7-5-11(6-8-14)17-28-29-18(31-17)25-13-4-2-3-12(9-13)20(21,22)23/h2-10H,1H3,(H,25,29)(H2,24,26,27).
What are the key properties of 5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 460.44 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 53477435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).