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

C26H19ClF3N5O2 — CID 122196133

IUPAC7-[3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
SMILESFC(F)(F)c1cc(Oc2ccc(CCCOc3ccn4c(-c5cncnc5)cnc4n3)cc2)ccc1Cl
InChIInChI=1S/C26H19ClF3N5O2/c27-22-8-7-20(12-21(22)26(28,29)30)37-19-5-3-17(4-6-19)2-1-11-36-24-9-10-35-23(15-33-25(35)34-24)18-13-31-16-32-14-18/h3-10,12-16H,1-2,11H2
InChIKeySWPSMGREDXZCHG-UHFFFAOYSA-N
MW525.92 g/mol
LogP6.66
Rot. Bonds8

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

7-[3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine (PubChem CID 122196133) has the molecular formula C26H19ClF3N5O2 and a molecular weight of 525.92 g/mol. Its IUPAC name is 7-[3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name7-[3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
PubChem CID122196133
Molecular FormulaC26H19ClF3N5O2
Molecular Weight525.92 g/mol
Exact Mass525.12
IUPAC Name7-[3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
SMILESFC(F)(F)c1cc(Oc2ccc(CCCOc3ccn4c(-c5cncnc5)cnc4n3)cc2)ccc1Cl
InChIInChI=1S/C26H19ClF3N5O2/c27-22-8-7-20(12-21(22)26(28,29)30)37-19-5-3-17(4-6-19)2-1-11-36-24-9-10-35-23(15-33-25(35)34-24)18-13-31-16-32-14-18/h3-10,12-16H,1-2,11H2
InChIKeySWPSMGREDXZCHG-UHFFFAOYSA-N
XLogP6.66
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.92
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine?
The IUPAC name of 7-[3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine (CID 122196133) is 7-[3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 7-[3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 7-[3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine is FC(F)(F)c1cc(Oc2ccc(CCCOc3ccn4c(-c5cncnc5)cnc4n3)cc2)ccc1Cl.
What is the InChIKey of 7-[3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine?
The InChIKey is SWPSMGREDXZCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N5O2/c27-22-8-7-20(12-21(22)26(28,29)30)37-19-5-3-17(4-6-19)2-1-11-36-24-9-10-35-23(15-33-25(35)34-24)18-13-31-16-32-14-18/h3-10,12-16H,1-2,11H2.
What are the key properties of 7-[3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine?
7-[3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine has a molecular weight of 525.92 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 122196133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).