2-methoxy-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline

C21H14F3N3O2 — CID 16748210

IUPAC2-methoxy-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
SMILESCOc1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIInChI=1S/C21H14F3N3O2/c1-28-18-10-7-14-3-2-4-17(20(14)27-18)29-19-11-16(25-12-26-19)13-5-8-15(9-6-13)21(22,23)24/h2-12H,1H3
InChIKeyFSYUCUUPKZTXOP-UHFFFAOYSA-N
MW397.36 g/mol
LogP5.51
Rot. Bonds4

About 2-methoxy-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline

2-methoxy-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline (PubChem CID 16748210) has the molecular formula C21H14F3N3O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 2-methoxy-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline.

Molecular Properties

Compound Name2-methoxy-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
PubChem CID16748210
Molecular FormulaC21H14F3N3O2
Molecular Weight397.36 g/mol
Exact Mass397.10
IUPAC Name2-methoxy-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
SMILESCOc1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1
InChIInChI=1S/C21H14F3N3O2/c1-28-18-10-7-14-3-2-4-17(20(14)27-18)29-19-11-16(25-12-26-19)13-5-8-15(9-6-13)21(22,23)24/h2-12H,1H3
InChIKeyFSYUCUUPKZTXOP-UHFFFAOYSA-N
XLogP5.51
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.36
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The IUPAC name of 2-methoxy-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline (CID 16748210) is 2-methoxy-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline.
What is the SMILES notation for 2-methoxy-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The canonical SMILES for 2-methoxy-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline is COc1ccc2cccc(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2n1.
What is the InChIKey of 2-methoxy-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The InChIKey is FSYUCUUPKZTXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2/c1-28-18-10-7-14-3-2-4-17(20(14)27-18)29-19-11-16(25-12-26-19)13-5-8-15(9-6-13)21(22,23)24/h2-12H,1H3.
What are the key properties of 2-methoxy-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
2-methoxy-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline has a molecular weight of 397.36 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline is sourced from PubChem (CID 16748210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).