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

C19H13F3N6O2 — CID 53477436

IUPAC5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESNc1nccc(Oc2ccc(-c3nnc(Nc4cccc(C(F)(F)F)c4)o3)cc2)n1
InChIInChI=1S/C19H13F3N6O2/c20-19(21,22)12-2-1-3-13(10-12)25-18-28-27-16(30-18)11-4-6-14(7-5-11)29-15-8-9-24-17(23)26-15/h1-10H,(H,25,28)(H2,23,24,26)
InChIKeyZSHNBLQYLLMMBH-UHFFFAOYSA-N
MW414.35 g/mol
LogP4.66
Rot. Bonds5

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

5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 53477436) has the molecular formula C19H13F3N6O2 and a molecular weight of 414.35 g/mol. Its IUPAC name is 5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID53477436
Molecular FormulaC19H13F3N6O2
Molecular Weight414.35 g/mol
Exact Mass414.11
IUPAC Name5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESNc1nccc(Oc2ccc(-c3nnc(Nc4cccc(C(F)(F)F)c4)o3)cc2)n1
InChIInChI=1S/C19H13F3N6O2/c20-19(21,22)12-2-1-3-13(10-12)25-18-28-27-16(30-18)11-4-6-14(7-5-11)29-15-8-9-24-17(23)26-15/h1-10H,(H,25,28)(H2,23,24,26)
InChIKeyZSHNBLQYLLMMBH-UHFFFAOYSA-N
XLogP4.66
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (CID 53477436) is 5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is Nc1nccc(Oc2ccc(-c3nnc(Nc4cccc(C(F)(F)F)c4)o3)cc2)n1.
What is the InChIKey of 5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is ZSHNBLQYLLMMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O2/c20-19(21,22)12-2-1-3-13(10-12)25-18-28-27-16(30-18)11-4-6-14(7-5-11)29-15-8-9-24-17(23)26-15/h1-10H,(H,25,28)(H2,23,24,26).
What are the key properties of 5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 414.35 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 53477436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).