3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole

C19H13F3N4O3 — CID 91810350

IUPAC3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole
SMILESFC(F)(F)COc1ccc(-c2ccc3onc(OCc4ncccn4)c3c2)cn1
InChIInChI=1S/C19H13F3N4O3/c20-19(21,22)11-28-17-5-3-13(9-25-17)12-2-4-15-14(8-12)18(26-29-15)27-10-16-23-6-1-7-24-16/h1-9H,10-11H2
InChIKeyRBBGAPFWNJPBFZ-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.20
Rot. Bonds6

About 3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole

3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole (PubChem CID 91810350) has the molecular formula C19H13F3N4O3 and a molecular weight of 402.33 g/mol. Its IUPAC name is 3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole
PubChem CID91810350
Molecular FormulaC19H13F3N4O3
Molecular Weight402.33 g/mol
Exact Mass402.09
IUPAC Name3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole
SMILESFC(F)(F)COc1ccc(-c2ccc3onc(OCc4ncccn4)c3c2)cn1
InChIInChI=1S/C19H13F3N4O3/c20-19(21,22)11-28-17-5-3-13(9-25-17)12-2-4-15-14(8-12)18(26-29-15)27-10-16-23-6-1-7-24-16/h1-9H,10-11H2
InChIKeyRBBGAPFWNJPBFZ-UHFFFAOYSA-N
XLogP4.20
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole?
The IUPAC name of 3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole (CID 91810350) is 3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole.
What is the SMILES notation for 3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole?
The canonical SMILES for 3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole is FC(F)(F)COc1ccc(-c2ccc3onc(OCc4ncccn4)c3c2)cn1.
What is the InChIKey of 3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole?
The InChIKey is RBBGAPFWNJPBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3/c20-19(21,22)11-28-17-5-3-13(9-25-17)12-2-4-15-14(8-12)18(26-29-15)27-10-16-23-6-1-7-24-16/h1-9H,10-11H2.
What are the key properties of 3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole?
3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole has a molecular weight of 402.33 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole is sourced from PubChem (CID 91810350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).