8-(4-methylpyrimidin-2-yl)oxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C17H20F3N5O4S — CID 155860835

About 8-(4-methylpyrimidin-2-yl)oxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

8-(4-methylpyrimidin-2-yl)oxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155860835) has the molecular formula C17H20F3N5O4S and a molecular weight of 447.44 g/mol. Its IUPAC name is 8-(4-methylpyrimidin-2-yl)oxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-(4-methylpyrimidin-2-yl)oxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 155860835
• Molecular Formula: C17H20F3N5O4S
• Molecular Weight: 447.44 g/mol
• Exact Mass: 447.12
• IUPAC Name: 8-(4-methylpyrimidin-2-yl)oxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccnc(OC2CCOC3(C2)CN(c2nnc(C)s2)C3)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H19N5O2S.C2HF3O2/c1-10-3-5-16-13(17-10)22-12-4-6-21-15(7-12)8-20(9-15)14-19-18-11(2)23-14;3-2(4,5)1(6)7/h3,5,12H,4,6-9H2,1-2H3;(H,6,7)
• InChIKey: PVXBEPLJHSCJFF-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 110.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.44
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylpyrimidin-2-yl)oxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-(4-methylpyrimidin-2-yl)oxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155860835) is 8-(4-methylpyrimidin-2-yl)oxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-(4-methylpyrimidin-2-yl)oxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-(4-methylpyrimidin-2-yl)oxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cc1ccnc(OC2CCOC3(C2)CN(c2nnc(C)s2)C3)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 8-(4-methylpyrimidin-2-yl)oxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The InChIKey is PVXBEPLJHSCJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S.C2HF3O2/c1-10-3-5-16-13(17-10)22-12-4-6-21-15(7-12)8-20(9-15)14-19-18-11(2)23-14;3-2(4,5)1(6)7/h3,5,12H,4,6-9H2,1-2H3;(H,6,7).

What are the key properties of 8-(4-methylpyrimidin-2-yl)oxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

8-(4-methylpyrimidin-2-yl)oxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 447.44 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-methylpyrimidin-2-yl)oxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).