8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline

C20H12F3N3O — CID 10384316

IUPAC8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline
SMILESFC(F)(F)c1ccc(-c2cc(Oc3cccc4ccncc34)ncn2)cc1
InChIInChI=1S/C20H12F3N3O/c21-20(22,23)15-6-4-14(5-7-15)17-10-19(26-12-25-17)27-18-3-1-2-13-8-9-24-11-16(13)18/h1-12H
InChIKeyZLUDHHHVHKPTRK-UHFFFAOYSA-N
MW367.33 g/mol
LogP5.50
Rot. Bonds3

About 8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline

8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline (PubChem CID 10384316) has the molecular formula C20H12F3N3O and a molecular weight of 367.33 g/mol. Its IUPAC name is 8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline.

Molecular Properties

Compound Name8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline
PubChem CID10384316
Molecular FormulaC20H12F3N3O
Molecular Weight367.33 g/mol
Exact Mass367.09
IUPAC Name8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline
SMILESFC(F)(F)c1ccc(-c2cc(Oc3cccc4ccncc34)ncn2)cc1
InChIInChI=1S/C20H12F3N3O/c21-20(22,23)15-6-4-14(5-7-15)17-10-19(26-12-25-17)27-18-3-1-2-13-8-9-24-11-16(13)18/h1-12H
InChIKeyZLUDHHHVHKPTRK-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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Frequently Asked Questions

What is the IUPAC name of 8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline?
The IUPAC name of 8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline (CID 10384316) is 8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline.
What is the SMILES notation for 8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline?
The canonical SMILES for 8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline is FC(F)(F)c1ccc(-c2cc(Oc3cccc4ccncc34)ncn2)cc1.
What is the InChIKey of 8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline?
The InChIKey is ZLUDHHHVHKPTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O/c21-20(22,23)15-6-4-14(5-7-15)17-10-19(26-12-25-17)27-18-3-1-2-13-8-9-24-11-16(13)18/h1-12H.
What are the key properties of 8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline?
8-[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 8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline is sourced from PubChem (CID 10384316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).