1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone

C23H21F3N4O3 — CID 58626166

IUPAC1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C23H21F3N4O3/c1-15(31)16-3-2-4-17(13-16)20-14-21(29-22(28-20)30-9-11-32-12-10-30)27-18-5-7-19(8-6-18)33-23(24,25)26/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)
InChIKeyJWMNCTZMSVKRHI-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.82
Rot. Bonds6

About 1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone

1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone (PubChem CID 58626166) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone
PubChem CID58626166
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C23H21F3N4O3/c1-15(31)16-3-2-4-17(13-16)20-14-21(29-22(28-20)30-9-11-32-12-10-30)27-18-5-7-19(8-6-18)33-23(24,25)26/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)
InChIKeyJWMNCTZMSVKRHI-UHFFFAOYSA-N
XLogP4.82
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone (CID 58626166) is 1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone is CC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone?
The InChIKey is JWMNCTZMSVKRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-15(31)16-3-2-4-17(13-16)20-14-21(29-22(28-20)30-9-11-32-12-10-30)27-18-5-7-19(8-6-18)33-23(24,25)26/h2-8,13-14H,9-12H2,1H3,(H,27,28,29).
What are the key properties of 1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone?
1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone has a molecular weight of 458.44 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone is sourced from PubChem (CID 58626166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).