3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one

C22H21F4N5O3 — CID 176800965

IUPAC3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
SMILESC[C@@H]1CN(c2ncc(F)c(Nc3cc(-c4ccc(OC(F)(F)F)cc4)c[nH]c3=O)n2)C[C@H](C)O1
InChIInChI=1S/C22H21F4N5O3/c1-12-10-31(11-13(2)33-12)21-28-9-17(23)19(30-21)29-18-7-15(8-27-20(18)32)14-3-5-16(6-4-14)34-22(24,25)26/h3-9,12-13H,10-11H2,1-2H3,(H,27,32)(H,28,29,30)/t12-,13+
InChIKeyGUCDYHHFBWARRY-BETUJISGSA-N
MW479.43 g/mol
LogP4.23
Rot. Bonds5

About 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one

3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one (PubChem CID 176800965) has the molecular formula C22H21F4N5O3 and a molecular weight of 479.43 g/mol. Its IUPAC name is 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
PubChem CID176800965
Molecular FormulaC22H21F4N5O3
Molecular Weight479.43 g/mol
Exact Mass479.16
IUPAC Name3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
SMILESC[C@@H]1CN(c2ncc(F)c(Nc3cc(-c4ccc(OC(F)(F)F)cc4)c[nH]c3=O)n2)C[C@H](C)O1
InChIInChI=1S/C22H21F4N5O3/c1-12-10-31(11-13(2)33-12)21-28-9-17(23)19(30-21)29-18-7-15(8-27-20(18)32)14-3-5-16(6-4-14)34-22(24,25)26/h3-9,12-13H,10-11H2,1-2H3,(H,27,32)(H,28,29,30)/t12-,13+
InChIKeyGUCDYHHFBWARRY-BETUJISGSA-N
XLogP4.23
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one?
The IUPAC name of 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one (CID 176800965) is 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one is C[C@@H]1CN(c2ncc(F)c(Nc3cc(-c4ccc(OC(F)(F)F)cc4)c[nH]c3=O)n2)C[C@H](C)O1.
What is the InChIKey of 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one?
The InChIKey is GUCDYHHFBWARRY-BETUJISGSA-N. The full InChI is InChI=1S/C22H21F4N5O3/c1-12-10-31(11-13(2)33-12)21-28-9-17(23)19(30-21)29-18-7-15(8-27-20(18)32)14-3-5-16(6-4-14)34-22(24,25)26/h3-9,12-13H,10-11H2,1-2H3,(H,27,32)(H,28,29,30)/t12-,13+.
What are the key properties of 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one?
3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one has a molecular weight of 479.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 176800965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).