3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one

C22H20F4N4O3 — CID 162557609

IUPAC3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one
SMILESCCn1c(N2CCO[C@@H](c3ccc(OC(F)(F)F)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C22H20F4N4O3/c1-2-30-20(31)11-18(16-7-8-27-12-17(16)23)28-21(30)29-9-10-32-19(13-29)14-3-5-15(6-4-14)33-22(24,25)26/h3-8,11-12,19H,2,9-10,13H2,1H3/t19-/m1/s1
InChIKeySTHUQLBWSUHVME-LJQANCHMSA-N
MW464.42 g/mol
LogP3.94
Rot. Bonds5

About 3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one

3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one (PubChem CID 162557609) has the molecular formula C22H20F4N4O3 and a molecular weight of 464.42 g/mol. Its IUPAC name is 3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one
PubChem CID162557609
Molecular FormulaC22H20F4N4O3
Molecular Weight464.42 g/mol
Exact Mass464.15
IUPAC Name3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one
SMILESCCn1c(N2CCO[C@@H](c3ccc(OC(F)(F)F)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C22H20F4N4O3/c1-2-30-20(31)11-18(16-7-8-27-12-17(16)23)28-21(30)29-9-10-32-19(13-29)14-3-5-15(6-4-14)33-22(24,25)26/h3-8,11-12,19H,2,9-10,13H2,1H3/t19-/m1/s1
InChIKeySTHUQLBWSUHVME-LJQANCHMSA-N
XLogP3.94
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one?
The IUPAC name of 3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one (CID 162557609) is 3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one is CCn1c(N2CCO[C@@H](c3ccc(OC(F)(F)F)cc3)C2)nc(-c2ccncc2F)cc1=O.
What is the InChIKey of 3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one?
The InChIKey is STHUQLBWSUHVME-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20F4N4O3/c1-2-30-20(31)11-18(16-7-8-27-12-17(16)23)28-21(30)29-9-10-32-19(13-29)14-3-5-15(6-4-14)33-22(24,25)26/h3-8,11-12,19H,2,9-10,13H2,1H3/t19-/m1/s1.
What are the key properties of 3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one?
3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one has a molecular weight of 464.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one is sourced from PubChem (CID 162557609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).