4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine

C15H14F3N5O2S2 — CID 22166898

IUPAC4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine
SMILESO=S(Cc1ncnc(N2CCOCC2)c1C(F)(F)F)c1nc2cscc2[nH]1
InChIInChI=1S/C15H14F3N5O2S2/c16-15(17,18)12-11(19-8-20-13(12)23-1-3-25-4-2-23)7-27(24)14-21-9-5-26-6-10(9)22-14/h5-6,8H,1-4,7H2,(H,21,22)
InChIKeyHWBDBWRSAICTII-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.58
Rot. Bonds4

About 4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine

4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine (PubChem CID 22166898) has the molecular formula C15H14F3N5O2S2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine
PubChem CID22166898
Molecular FormulaC15H14F3N5O2S2
Molecular Weight417.44 g/mol
Exact Mass417.05
IUPAC Name4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine
SMILESO=S(Cc1ncnc(N2CCOCC2)c1C(F)(F)F)c1nc2cscc2[nH]1
InChIInChI=1S/C15H14F3N5O2S2/c16-15(17,18)12-11(19-8-20-13(12)23-1-3-25-4-2-23)7-27(24)14-21-9-5-26-6-10(9)22-14/h5-6,8H,1-4,7H2,(H,21,22)
InChIKeyHWBDBWRSAICTII-UHFFFAOYSA-N
XLogP2.58
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine (CID 22166898) is 4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine is O=S(Cc1ncnc(N2CCOCC2)c1C(F)(F)F)c1nc2cscc2[nH]1.
What is the InChIKey of 4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine?
The InChIKey is HWBDBWRSAICTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2S2/c16-15(17,18)12-11(19-8-20-13(12)23-1-3-25-4-2-23)7-27(24)14-21-9-5-26-6-10(9)22-14/h5-6,8H,1-4,7H2,(H,21,22).
What are the key properties of 4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine?
4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine has a molecular weight of 417.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1H-thieno[3,4-d]imidazol-2-ylsulfinylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 22166898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).