3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

C20H14F3N5O3 — CID 70974682

IUPAC3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1CCOc1ncccn1
InChIInChI=1S/C20H14F3N5O3/c21-20(22,23)31-15-5-2-13(3-6-15)14-4-7-17-16(12-14)18(29)28(27-26-17)10-11-30-19-24-8-1-9-25-19/h1-9,12H,10-11H2
InChIKeyBLGREARZINOIPN-UHFFFAOYSA-N
MW429.36 g/mol
LogP3.23
Rot. Bonds6

About 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (PubChem CID 70974682) has the molecular formula C20H14F3N5O3 and a molecular weight of 429.36 g/mol. Its IUPAC name is 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
PubChem CID70974682
Molecular FormulaC20H14F3N5O3
Molecular Weight429.36 g/mol
Exact Mass429.10
IUPAC Name3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1CCOc1ncccn1
InChIInChI=1S/C20H14F3N5O3/c21-20(22,23)31-15-5-2-13(3-6-15)14-4-7-17-16(12-14)18(29)28(27-26-17)10-11-30-19-24-8-1-9-25-19/h1-9,12H,10-11H2
InChIKeyBLGREARZINOIPN-UHFFFAOYSA-N
XLogP3.23
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (CID 70974682) is 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is O=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1CCOc1ncccn1.
What is the InChIKey of 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The InChIKey is BLGREARZINOIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O3/c21-20(22,23)31-15-5-2-13(3-6-15)14-4-7-17-16(12-14)18(29)28(27-26-17)10-11-30-19-24-8-1-9-25-19/h1-9,12H,10-11H2.
What are the key properties of 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one has a molecular weight of 429.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 70974682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).