7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine

C25H15ClF5N5O2 — CID 122695323

About 7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine

7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine (PubChem CID 122695323) has the molecular formula C25H15ClF5N5O2 and a molecular weight of 547.87 g/mol. Its IUPAC name is 7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine.

Molecular Properties

• Compound Name: 7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
• PubChem CID: 122695323
• Molecular Formula: C25H15ClF5N5O2
• Molecular Weight: 547.87 g/mol
• Exact Mass: 547.08
• IUPAC Name: 7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
• SMILES: Fc1cc(CCOc2ccn3c(-c4cncnc4)cnc3n2)cc(F)c1Oc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H15ClF5N5O2/c26-18-2-1-16(9-17(18)25(29,30)31)38-23-19(27)7-14(8-20(23)28)4-6-37-22-3-5-36-21(12-34-24(36)35-22)15-10-32-13-33-11-15/h1-3,5,7-13H,4,6H2
• InChIKey: NJHOKZDLLRZLRW-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 74.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.87
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine?

The IUPAC name of 7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine (CID 122695323) is 7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine.

What is the SMILES notation for 7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine?

The canonical SMILES for 7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine is Fc1cc(CCOc2ccn3c(-c4cncnc4)cnc3n2)cc(F)c1Oc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine?

The InChIKey is NJHOKZDLLRZLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF5N5O2/c26-18-2-1-16(9-17(18)25(29,30)31)38-23-19(27)7-14(8-20(23)28)4-6-37-22-3-5-36-21(12-34-24(36)35-22)15-10-32-13-33-11-15/h1-3,5,7-13H,4,6H2.

What are the key properties of 7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine?

7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine has a molecular weight of 547.87 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 122695323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).