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

C24H13ClF5N5O2 — CID 122196212

IUPAC7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
SMILESFc1cc(COc2ccn3c(-c4cncnc4)cnc3n2)cc(F)c1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H13ClF5N5O2/c25-17-2-1-15(7-16(17)24(28,29)30)37-22-18(26)5-13(6-19(22)27)11-36-21-3-4-35-20(10-33-23(35)34-21)14-8-31-12-32-9-14/h1-10,12H,11H2
InChIKeyXQCLBMJYACBXEQ-UHFFFAOYSA-N
MW533.84 g/mol
LogP6.51
Rot. Bonds6

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

7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine (PubChem CID 122196212) has the molecular formula C24H13ClF5N5O2 and a molecular weight of 533.84 g/mol. Its IUPAC name is 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
PubChem CID122196212
Molecular FormulaC24H13ClF5N5O2
Molecular Weight533.84 g/mol
Exact Mass533.07
IUPAC Name7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
SMILESFc1cc(COc2ccn3c(-c4cncnc4)cnc3n2)cc(F)c1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H13ClF5N5O2/c25-17-2-1-15(7-16(17)24(28,29)30)37-22-18(26)5-13(6-19(22)27)11-36-21-3-4-35-20(10-33-23(35)34-21)14-8-31-12-32-9-14/h1-10,12H,11H2
InChIKeyXQCLBMJYACBXEQ-UHFFFAOYSA-N
XLogP6.51
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.84
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine?
The IUPAC name of 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine (CID 122196212) is 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine is Fc1cc(COc2ccn3c(-c4cncnc4)cnc3n2)cc(F)c1Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine?
The InChIKey is XQCLBMJYACBXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF5N5O2/c25-17-2-1-15(7-16(17)24(28,29)30)37-22-18(26)5-13(6-19(22)27)11-36-21-3-4-35-20(10-33-23(35)34-21)14-8-31-12-32-9-14/h1-10,12H,11H2.
What are the key properties of 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine?
7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine has a molecular weight of 533.84 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 122196212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).