4,5-dimethoxy-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenoxy]pyrimidine

C54H42F9N9O9 — CID 157244131

IUPAC4,5-dimethoxy-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCOc1nc(-c2ccccn2)nc(Oc2cccc(C(F)(F)F)c2)c1OC.COc1nc(-c2ccccn2)nc(Oc2cccc(C(F)(F)F)c2)c1OC.COc1nc(-c2ccccn2)nc(Oc2cccc(C(F)(F)F)c2)c1OC
InChIInChI=1S/3C18H14F3N3O3/c3*1-25-14-16(26-2)23-15(13-8-3-4-9-22-13)24-17(14)27-12-7-5-6-11(10-12)18(19,20)21/h3*3-10H,1-2H3
InChIKeyAVOCWXZEDXZRAT-UHFFFAOYSA-N
MW1131.97 g/mol
LogP13.10
Rot. Bonds15

About 4,5-dimethoxy-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenoxy]pyrimidine

4,5-dimethoxy-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenoxy]pyrimidine (PubChem CID 157244131) has the molecular formula C54H42F9N9O9 and a molecular weight of 1131.97 g/mol. Its IUPAC name is 4,5-dimethoxy-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenoxy]pyrimidine.

Molecular Properties

Compound Name4,5-dimethoxy-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenoxy]pyrimidine
PubChem CID157244131
Molecular FormulaC54H42F9N9O9
Molecular Weight1131.97 g/mol
Exact Mass1131.30
IUPAC Name4,5-dimethoxy-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCOc1nc(-c2ccccn2)nc(Oc2cccc(C(F)(F)F)c2)c1OC.COc1nc(-c2ccccn2)nc(Oc2cccc(C(F)(F)F)c2)c1OC.COc1nc(-c2ccccn2)nc(Oc2cccc(C(F)(F)F)c2)c1OC
InChIInChI=1S/3C18H14F3N3O3/c3*1-25-14-16(26-2)23-15(13-8-3-4-9-22-13)24-17(14)27-12-7-5-6-11(10-12)18(19,20)21/h3*3-10H,1-2H3
InChIKeyAVOCWXZEDXZRAT-UHFFFAOYSA-N
XLogP13.10
TPSA199.08 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.97
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The IUPAC name of 4,5-dimethoxy-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenoxy]pyrimidine (CID 157244131) is 4,5-dimethoxy-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenoxy]pyrimidine.
What is the SMILES notation for 4,5-dimethoxy-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The canonical SMILES for 4,5-dimethoxy-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenoxy]pyrimidine is COc1nc(-c2ccccn2)nc(Oc2cccc(C(F)(F)F)c2)c1OC.COc1nc(-c2ccccn2)nc(Oc2cccc(C(F)(F)F)c2)c1OC.COc1nc(-c2ccccn2)nc(Oc2cccc(C(F)(F)F)c2)c1OC.
What is the InChIKey of 4,5-dimethoxy-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The InChIKey is AVOCWXZEDXZRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H14F3N3O3/c3*1-25-14-16(26-2)23-15(13-8-3-4-9-22-13)24-17(14)27-12-7-5-6-11(10-12)18(19,20)21/h3*3-10H,1-2H3.
What are the key properties of 4,5-dimethoxy-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
4,5-dimethoxy-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenoxy]pyrimidine has a molecular weight of 1131.97 g/mol, XLogP of 13.10, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-pyridin-2-yl-6-[3-(trifluoromethyl)phenoxy]pyrimidine is sourced from PubChem (CID 157244131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).