1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline

C20H12F3N3O — CID 16748086

IUPAC1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline
SMILESFC(F)(F)c1ccc(-c2cc(Oc3nccc4ccccc34)ncn2)cc1
InChIInChI=1S/C20H12F3N3O/c21-20(22,23)15-7-5-14(6-8-15)17-11-18(26-12-25-17)27-19-16-4-2-1-3-13(16)9-10-24-19/h1-12H
InChIKeyZUHBJVZDIGOZKR-UHFFFAOYSA-N
MW367.33 g/mol
LogP5.50
Rot. Bonds3

About 1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline

1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline (PubChem CID 16748086) has the molecular formula C20H12F3N3O and a molecular weight of 367.33 g/mol. Its IUPAC name is 1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline.

Molecular Properties

Compound Name1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline
PubChem CID16748086
Molecular FormulaC20H12F3N3O
Molecular Weight367.33 g/mol
Exact Mass367.09
IUPAC Name1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline
SMILESFC(F)(F)c1ccc(-c2cc(Oc3nccc4ccccc34)ncn2)cc1
InChIInChI=1S/C20H12F3N3O/c21-20(22,23)15-7-5-14(6-8-15)17-11-18(26-12-25-17)27-19-16-4-2-1-3-13(16)9-10-24-19/h1-12H
InChIKeyZUHBJVZDIGOZKR-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 1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline?
The IUPAC name of 1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline (CID 16748086) is 1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline.
What is the SMILES notation for 1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline?
The canonical SMILES for 1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline is FC(F)(F)c1ccc(-c2cc(Oc3nccc4ccccc34)ncn2)cc1.
What is the InChIKey of 1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline?
The InChIKey is ZUHBJVZDIGOZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O/c21-20(22,23)15-7-5-14(6-8-15)17-11-18(26-12-25-17)27-19-16-4-2-1-3-13(16)9-10-24-19/h1-12H.
What are the key properties of 1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline?
1-[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 1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyisoquinoline is sourced from PubChem (CID 16748086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).