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

C23H20F3N5O3 — CID 70974794

IUPAC3-(2,2-dimethyl-3-pyrimidin-2-yloxypropyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESCC(C)(COc1ncccn1)Cn1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1=O
InChIInChI=1S/C23H20F3N5O3/c1-22(2,14-33-21-27-10-3-11-28-21)13-31-20(32)18-12-16(6-9-19(18)29-30-31)15-4-7-17(8-5-15)34-23(24,25)26/h3-12H,13-14H2,1-2H3
InChIKeyJZFLUMILLHCMBG-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.25
Rot. Bonds7

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

3-(2,2-dimethyl-3-pyrimidin-2-yloxypropyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (PubChem CID 70974794) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3-pyrimidin-2-yloxypropyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(2,2-dimethyl-3-pyrimidin-2-yloxypropyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
PubChem CID70974794
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC Name3-(2,2-dimethyl-3-pyrimidin-2-yloxypropyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESCC(C)(COc1ncccn1)Cn1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1=O
InChIInChI=1S/C23H20F3N5O3/c1-22(2,14-33-21-27-10-3-11-28-21)13-31-20(32)18-12-16(6-9-19(18)29-30-31)15-4-7-17(8-5-15)34-23(24,25)26/h3-12H,13-14H2,1-2H3
InChIKeyJZFLUMILLHCMBG-UHFFFAOYSA-N
XLogP4.25
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(2,2-dimethyl-3-pyrimidin-2-yloxypropyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3-pyrimidin-2-yloxypropyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(2,2-dimethyl-3-pyrimidin-2-yloxypropyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (CID 70974794) is 3-(2,2-dimethyl-3-pyrimidin-2-yloxypropyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(2,2-dimethyl-3-pyrimidin-2-yloxypropyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(2,2-dimethyl-3-pyrimidin-2-yloxypropyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is CC(C)(COc1ncccn1)Cn1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1=O.
What is the InChIKey of 3-(2,2-dimethyl-3-pyrimidin-2-yloxypropyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The InChIKey is JZFLUMILLHCMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c1-22(2,14-33-21-27-10-3-11-28-21)13-31-20(32)18-12-16(6-9-19(18)29-30-31)15-4-7-17(8-5-15)34-23(24,25)26/h3-12H,13-14H2,1-2H3.
What are the key properties of 3-(2,2-dimethyl-3-pyrimidin-2-yloxypropyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
3-(2,2-dimethyl-3-pyrimidin-2-yloxypropyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one has a molecular weight of 471.44 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3-pyrimidin-2-yloxypropyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 70974794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).