4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one

C23H23F3N4O3 — CID 71726642

IUPAC4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1CCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)33-19-3-1-16(2-4-19)6-11-30-12-7-17(15-21(30)31)20-5-10-27-22(29-20)28-18-8-13-32-14-9-18/h1-5,7,10,12,15,18H,6,8-9,11,13-14H2,(H,27,28,29)
InChIKeyXIBHBFSTHYCWGV-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.04
Rot. Bonds7

About 4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one

4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one (PubChem CID 71726642) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one
PubChem CID71726642
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1CCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)33-19-3-1-16(2-4-19)6-11-30-12-7-17(15-21(30)31)20-5-10-27-22(29-20)28-18-8-13-32-14-9-18/h1-5,7,10,12,15,18H,6,8-9,11,13-14H2,(H,27,28,29)
InChIKeyXIBHBFSTHYCWGV-UHFFFAOYSA-N
XLogP4.04
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one?
The IUPAC name of 4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one (CID 71726642) is 4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one.
What is the SMILES notation for 4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one?
The canonical SMILES for 4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one is O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1CCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one?
The InChIKey is XIBHBFSTHYCWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c24-23(25,26)33-19-3-1-16(2-4-19)6-11-30-12-7-17(15-21(30)31)20-5-10-27-22(29-20)28-18-8-13-32-14-9-18/h1-5,7,10,12,15,18H,6,8-9,11,13-14H2,(H,27,28,29).
What are the key properties of 4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one?
4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one has a molecular weight of 460.46 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one is sourced from PubChem (CID 71726642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).