4-[5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine

C20H18F3N5O3S — CID 12070270

IUPAC4-[5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine
SMILESCS(=O)(=O)c1nccc(-c2cc(N3CCOCC3)nnc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H18F3N5O3S/c1-32(29,30)19-24-6-5-16(25-19)15-12-17(28-7-9-31-10-8-28)26-27-18(15)13-3-2-4-14(11-13)20(21,22)23/h2-6,11-12H,7-10H2,1H3
InChIKeyQXTSVNIBFWARKT-UHFFFAOYSA-N
MW465.46 g/mol
LogP2.86
Rot. Bonds4

About 4-[5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine

4-[5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine (PubChem CID 12070270) has the molecular formula C20H18F3N5O3S and a molecular weight of 465.46 g/mol. Its IUPAC name is 4-[5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine
PubChem CID12070270
Molecular FormulaC20H18F3N5O3S
Molecular Weight465.46 g/mol
Exact Mass465.11
IUPAC Name4-[5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine
SMILESCS(=O)(=O)c1nccc(-c2cc(N3CCOCC3)nnc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H18F3N5O3S/c1-32(29,30)19-24-6-5-16(25-19)15-12-17(28-7-9-31-10-8-28)26-27-18(15)13-3-2-4-14(11-13)20(21,22)23/h2-6,11-12H,7-10H2,1H3
InChIKeyQXTSVNIBFWARKT-UHFFFAOYSA-N
XLogP2.86
TPSA98.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine?
The IUPAC name of 4-[5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine (CID 12070270) is 4-[5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine.
What is the SMILES notation for 4-[5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine?
The canonical SMILES for 4-[5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine is CS(=O)(=O)c1nccc(-c2cc(N3CCOCC3)nnc2-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine?
The InChIKey is QXTSVNIBFWARKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3S/c1-32(29,30)19-24-6-5-16(25-19)15-12-17(28-7-9-31-10-8-28)26-27-18(15)13-3-2-4-14(11-13)20(21,22)23/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 4-[5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine?
4-[5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine has a molecular weight of 465.46 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine is sourced from PubChem (CID 12070270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).