4-[4-[sulfinyl-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]morpholine

C20H16F3N3O2S2 — CID 175352538

IUPAC4-[4-[sulfinyl-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]morpholine
SMILESO=S=C(c1ccc(N2CCOCC2)cc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H16F3N3O2S2/c21-20(22,23)17-12-15(16-2-1-11-29-16)24-19(25-17)18(30-27)13-3-5-14(6-4-13)26-7-9-28-10-8-26/h1-6,11-12H,7-10H2
InChIKeyKCXLRPZUBAKMCB-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.84
Rot. Bonds4

About 4-[4-[sulfinyl-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]morpholine

4-[4-[sulfinyl-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]morpholine (PubChem CID 175352538) has the molecular formula C20H16F3N3O2S2 and a molecular weight of 451.50 g/mol. Its IUPAC name is 4-[4-[sulfinyl-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[sulfinyl-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]morpholine
PubChem CID175352538
Molecular FormulaC20H16F3N3O2S2
Molecular Weight451.50 g/mol
Exact Mass451.06
IUPAC Name4-[4-[sulfinyl-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]morpholine
SMILESO=S=C(c1ccc(N2CCOCC2)cc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H16F3N3O2S2/c21-20(22,23)17-12-15(16-2-1-11-29-16)24-19(25-17)18(30-27)13-3-5-14(6-4-13)26-7-9-28-10-8-26/h1-6,11-12H,7-10H2
InChIKeyKCXLRPZUBAKMCB-UHFFFAOYSA-N
XLogP3.84
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[sulfinyl-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]morpholine?
The IUPAC name of 4-[4-[sulfinyl-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]morpholine (CID 175352538) is 4-[4-[sulfinyl-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[sulfinyl-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]morpholine?
The canonical SMILES for 4-[4-[sulfinyl-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]morpholine is O=S=C(c1ccc(N2CCOCC2)cc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[4-[sulfinyl-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]morpholine?
The InChIKey is KCXLRPZUBAKMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S2/c21-20(22,23)17-12-15(16-2-1-11-29-16)24-19(25-17)18(30-27)13-3-5-14(6-4-13)26-7-9-28-10-8-26/h1-6,11-12H,7-10H2.
What are the key properties of 4-[4-[sulfinyl-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]morpholine?
4-[4-[sulfinyl-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]morpholine has a molecular weight of 451.50 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[sulfinyl-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]morpholine is sourced from PubChem (CID 175352538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).