3-[2-(5-pyridin-3-ylpyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

C25H17F3N6O3 — CID 70974742

IUPAC3-[2-(5-pyridin-3-ylpyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1CCOc1ncc(-c2cccnc2)cn1
InChIInChI=1S/C25H17F3N6O3/c26-25(27,28)37-20-6-3-16(4-7-20)17-5-8-22-21(12-17)23(35)34(33-32-22)10-11-36-24-30-14-19(15-31-24)18-2-1-9-29-13-18/h1-9,12-15H,10-11H2
InChIKeyQJHRWROYFCLXOO-UHFFFAOYSA-N
MW506.44 g/mol
LogP4.29
Rot. Bonds7

About 3-[2-(5-pyridin-3-ylpyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

3-[2-(5-pyridin-3-ylpyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (PubChem CID 70974742) has the molecular formula C25H17F3N6O3 and a molecular weight of 506.44 g/mol. Its IUPAC name is 3-[2-(5-pyridin-3-ylpyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-(5-pyridin-3-ylpyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
PubChem CID70974742
Molecular FormulaC25H17F3N6O3
Molecular Weight506.44 g/mol
Exact Mass506.13
IUPAC Name3-[2-(5-pyridin-3-ylpyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1CCOc1ncc(-c2cccnc2)cn1
InChIInChI=1S/C25H17F3N6O3/c26-25(27,28)37-20-6-3-16(4-7-20)17-5-8-22-21(12-17)23(35)34(33-32-22)10-11-36-24-30-14-19(15-31-24)18-2-1-9-29-13-18/h1-9,12-15H,10-11H2
InChIKeyQJHRWROYFCLXOO-UHFFFAOYSA-N
XLogP4.29
TPSA104.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-pyridin-3-ylpyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-(5-pyridin-3-ylpyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (CID 70974742) is 3-[2-(5-pyridin-3-ylpyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-(5-pyridin-3-ylpyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-(5-pyridin-3-ylpyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is O=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1CCOc1ncc(-c2cccnc2)cn1.
What is the InChIKey of 3-[2-(5-pyridin-3-ylpyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The InChIKey is QJHRWROYFCLXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O3/c26-25(27,28)37-20-6-3-16(4-7-20)17-5-8-22-21(12-17)23(35)34(33-32-22)10-11-36-24-30-14-19(15-31-24)18-2-1-9-29-13-18/h1-9,12-15H,10-11H2.
What are the key properties of 3-[2-(5-pyridin-3-ylpyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
3-[2-(5-pyridin-3-ylpyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one has a molecular weight of 506.44 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-pyridin-3-ylpyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 70974742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).