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

C23H13ClF3N5O2 — CID 122196131

IUPAC7-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
SMILESFC(F)(F)c1cc(Oc2ccc(Oc3ccn4c(-c5cncnc5)cnc4n3)cc2)ccc1Cl
InChIInChI=1S/C23H13ClF3N5O2/c24-19-6-5-17(9-18(19)23(25,26)27)33-15-1-3-16(4-2-15)34-21-7-8-32-20(12-30-22(32)31-21)14-10-28-13-29-11-14/h1-13H
InChIKeyPHEXPXAEEOCEOH-UHFFFAOYSA-N
MW483.84 g/mol
LogP6.44
Rot. Bonds5

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

7-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine (PubChem CID 122196131) has the molecular formula C23H13ClF3N5O2 and a molecular weight of 483.84 g/mol. Its IUPAC name is 7-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name7-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
PubChem CID122196131
Molecular FormulaC23H13ClF3N5O2
Molecular Weight483.84 g/mol
Exact Mass483.07
IUPAC Name7-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
SMILESFC(F)(F)c1cc(Oc2ccc(Oc3ccn4c(-c5cncnc5)cnc4n3)cc2)ccc1Cl
InChIInChI=1S/C23H13ClF3N5O2/c24-19-6-5-17(9-18(19)23(25,26)27)33-15-1-3-16(4-2-15)34-21-7-8-32-20(12-30-22(32)31-21)14-10-28-13-29-11-14/h1-13H
InChIKeyPHEXPXAEEOCEOH-UHFFFAOYSA-N
XLogP6.44
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.84
LogP ≤ 56.44
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]phenoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine?
The IUPAC name of 7-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine (CID 122196131) is 7-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 7-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 7-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine is FC(F)(F)c1cc(Oc2ccc(Oc3ccn4c(-c5cncnc5)cnc4n3)cc2)ccc1Cl.
What is the InChIKey of 7-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine?
The InChIKey is PHEXPXAEEOCEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF3N5O2/c24-19-6-5-17(9-18(19)23(25,26)27)33-15-1-3-16(4-2-15)34-21-7-8-32-20(12-30-22(32)31-21)14-10-28-13-29-11-14/h1-13H.
What are the key properties of 7-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine?
7-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine has a molecular weight of 483.84 g/mol, XLogP of 6.44, 5 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]phenoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 122196131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).