2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(3-pyrimidin-5-ylimidazo[1,2-a]pyrimidin-7-yl)oxymethyl]benzonitrile

C25H14ClF3N6O2 — CID 122196209

IUPAC2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(3-pyrimidin-5-ylimidazo[1,2-a]pyrimidin-7-yl)oxymethyl]benzonitrile
SMILESN#Cc1cc(COc2ccn3c(-c4cncnc4)cnc3n2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H14ClF3N6O2/c26-20-3-2-18(8-19(20)25(27,28)29)37-22-4-1-15(7-16(22)9-30)13-36-23-5-6-35-21(12-33-24(35)34-23)17-10-31-14-32-11-17/h1-8,10-12,14H,13H2
InChIKeyAAVQOIXBVYVHJF-UHFFFAOYSA-N
MW522.87 g/mol
LogP6.10
Rot. Bonds6

About 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(3-pyrimidin-5-ylimidazo[1,2-a]pyrimidin-7-yl)oxymethyl]benzonitrile

2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(3-pyrimidin-5-ylimidazo[1,2-a]pyrimidin-7-yl)oxymethyl]benzonitrile (PubChem CID 122196209) has the molecular formula C25H14ClF3N6O2 and a molecular weight of 522.87 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(3-pyrimidin-5-ylimidazo[1,2-a]pyrimidin-7-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(3-pyrimidin-5-ylimidazo[1,2-a]pyrimidin-7-yl)oxymethyl]benzonitrile
PubChem CID122196209
Molecular FormulaC25H14ClF3N6O2
Molecular Weight522.87 g/mol
Exact Mass522.08
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(3-pyrimidin-5-ylimidazo[1,2-a]pyrimidin-7-yl)oxymethyl]benzonitrile
SMILESN#Cc1cc(COc2ccn3c(-c4cncnc4)cnc3n2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H14ClF3N6O2/c26-20-3-2-18(8-19(20)25(27,28)29)37-22-4-1-15(7-16(22)9-30)13-36-23-5-6-35-21(12-33-24(35)34-23)17-10-31-14-32-11-17/h1-8,10-12,14H,13H2
InChIKeyAAVQOIXBVYVHJF-UHFFFAOYSA-N
XLogP6.10
TPSA98.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.87
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[2-[4-[4-Chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
CID 122196130
7-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
CID 122196132
7-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyridin-3-ylimidazo[1,2-a]pyrimidine
CID 122196137
7-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyridin-4-ylimidazo[1,2-a]pyrimidine
CID 122196138
7-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(2-methoxypyrimidin-5-yl)imidazo[1,2-a]pyrimidine
CID 122196204
7-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrimidine
CID 122196205
3-(5-Pyrimidinyl)-7-[3-fluoro-4-[3-(trifluoromethyl)-4-chlorophenoxy]benzyloxy]imidazo[1,2-a]pyrimidine
CID 122196208
7-[[4-[4-Chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
CID 122196212
7-[[3,5-Difluoro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
CID 122196214
7-[[3,5-Difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
CID 122196215
7-[[4-(3,4-Dichlorophenoxy)-3,5-difluorophenyl]methoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
CID 122196216
7-[4-[4-Chloro-3-(trifluoromethyl)phenoxy]phenoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
CID 122196131

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(3-pyrimidin-5-ylimidazo[1,2-a]pyrimidin-7-yl)oxymethyl]benzonitrile?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(3-pyrimidin-5-ylimidazo[1,2-a]pyrimidin-7-yl)oxymethyl]benzonitrile (CID 122196209) is 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(3-pyrimidin-5-ylimidazo[1,2-a]pyrimidin-7-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(3-pyrimidin-5-ylimidazo[1,2-a]pyrimidin-7-yl)oxymethyl]benzonitrile?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(3-pyrimidin-5-ylimidazo[1,2-a]pyrimidin-7-yl)oxymethyl]benzonitrile is N#Cc1cc(COc2ccn3c(-c4cncnc4)cnc3n2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(3-pyrimidin-5-ylimidazo[1,2-a]pyrimidin-7-yl)oxymethyl]benzonitrile?
The InChIKey is AAVQOIXBVYVHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF3N6O2/c26-20-3-2-18(8-19(20)25(27,28)29)37-22-4-1-15(7-16(22)9-30)13-36-23-5-6-35-21(12-33-24(35)34-23)17-10-31-14-32-11-17/h1-8,10-12,14H,13H2.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(3-pyrimidin-5-ylimidazo[1,2-a]pyrimidin-7-yl)oxymethyl]benzonitrile?
2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(3-pyrimidin-5-ylimidazo[1,2-a]pyrimidin-7-yl)oxymethyl]benzonitrile has a molecular weight of 522.87 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(3-pyrimidin-5-ylimidazo[1,2-a]pyrimidin-7-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 122196209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).