5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one

C23H18F3N5O3 — CID 67776475

IUPAC5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(OCCc2ccc(Oc3cccc(C(F)(F)F)n3)cc2)ncc1Cc1cncnc1
InChIInChI=1S/C23H18F3N5O3/c24-23(25,26)19-2-1-3-20(30-19)34-18-6-4-15(5-7-18)8-9-33-22-29-13-17(21(32)31-22)10-16-11-27-14-28-12-16/h1-7,11-14H,8-10H2,(H,29,31,32)
InChIKeyYOBADFPESGIBCK-UHFFFAOYSA-N
MW469.42 g/mol
LogP3.98
Rot. Bonds8

About 5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one

5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one (PubChem CID 67776475) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is 5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one
PubChem CID67776475
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC Name5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(OCCc2ccc(Oc3cccc(C(F)(F)F)n3)cc2)ncc1Cc1cncnc1
InChIInChI=1S/C23H18F3N5O3/c24-23(25,26)19-2-1-3-20(30-19)34-18-6-4-15(5-7-18)8-9-33-22-29-13-17(21(32)31-22)10-16-11-27-14-28-12-16/h1-7,11-14H,8-10H2,(H,29,31,32)
InChIKeyYOBADFPESGIBCK-UHFFFAOYSA-N
XLogP3.98
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one (CID 67776475) is 5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one is O=c1[nH]c(OCCc2ccc(Oc3cccc(C(F)(F)F)n3)cc2)ncc1Cc1cncnc1.
What is the InChIKey of 5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one?
The InChIKey is YOBADFPESGIBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c24-23(25,26)19-2-1-3-20(30-19)34-18-6-4-15(5-7-18)8-9-33-22-29-13-17(21(32)31-22)10-16-11-27-14-28-12-16/h1-7,11-14H,8-10H2,(H,29,31,32).
What are the key properties of 5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one?
5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one has a molecular weight of 469.42 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 67776475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).