4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline

C20H12F3N3O — CID 10316875

IUPAC4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline
SMILESFC(F)(F)c1ccc(-c2cc(Oc3cncc4ccccc34)ncn2)cc1
InChIInChI=1S/C20H12F3N3O/c21-20(22,23)15-7-5-13(6-8-15)17-9-19(26-12-25-17)27-18-11-24-10-14-3-1-2-4-16(14)18/h1-12H
InChIKeyAXEITQQCYRNOAJ-UHFFFAOYSA-N
MW367.33 g/mol
LogP5.50
Rot. Bonds3

About 4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline

4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline (PubChem CID 10316875) has the molecular formula C20H12F3N3O and a molecular weight of 367.33 g/mol. Its IUPAC name is 4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline.

Molecular Properties

Compound Name4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline
PubChem CID10316875
Molecular FormulaC20H12F3N3O
Molecular Weight367.33 g/mol
Exact Mass367.09
IUPAC Name4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline
SMILESFC(F)(F)c1ccc(-c2cc(Oc3cncc4ccccc34)ncn2)cc1
InChIInChI=1S/C20H12F3N3O/c21-20(22,23)15-7-5-13(6-8-15)17-9-19(26-12-25-17)27-18-11-24-10-14-3-1-2-4-16(14)18/h1-12H
InChIKeyAXEITQQCYRNOAJ-UHFFFAOYSA-N
XLogP5.50
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.33
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 9976219
8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinazolin-2-amine
CID 10068521
8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoline
CID 10316876
5-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoline
CID 10338944
8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10384316
2-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoline
CID 10406635
5-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10406636
7-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10429017
7-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoline
CID 10429018
8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinolin-2-amine
CID 16747960
N-{8-[6-(4-trifluoromethyl-phenyl)-pyrimidin-4-yloxy]-quinolin-2-yl}-acetamide
CID 16747961
n-Methyl-8-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinolin-2-amine
CID 16748211

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline?
The IUPAC name of 4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline (CID 10316875) is 4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline.
What is the SMILES notation for 4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline?
The canonical SMILES for 4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline is FC(F)(F)c1ccc(-c2cc(Oc3cncc4ccccc34)ncn2)cc1.
What is the InChIKey of 4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline?
The InChIKey is AXEITQQCYRNOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O/c21-20(22,23)15-7-5-13(6-8-15)17-9-19(26-12-25-17)27-18-11-24-10-14-3-1-2-4-16(14)18/h1-12H.
What are the key properties of 4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline?
4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline has a molecular weight of 367.33 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline is sourced from PubChem (CID 10316875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).