5-methyl-N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O5S — CID 155866249

About 5-methyl-N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

5-methyl-N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155866249) has the molecular formula C21H25F6N5O5S and a molecular weight of 573.52 g/mol. Its IUPAC name is 5-methyl-N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-methyl-N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155866249
• Molecular Formula: C21H25F6N5O5S
• Molecular Weight: 573.52 g/mol
• Exact Mass: 573.15
• IUPAC Name: 5-methyl-N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cnc(NCCC2CCOC23CN(Cc2nccs2)C3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23N5OS.2C2HF3O2/c1-13-8-20-16(21-9-13)19-4-2-14-3-6-23-17(14)11-22(12-17)10-15-18-5-7-24-15;2*3-2(4,5)1(6)7/h5,7-9,14H,2-4,6,10-12H2,1H3,(H,19,20,21);2*(H,6,7)
• InChIKey: XCCDVJSJTJIQII-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 137.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-methyl-N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155866249) is 5-methyl-N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-methyl-N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-methyl-N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(NCCC2CCOC23CN(Cc2nccs2)C3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-methyl-N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XCCDVJSJTJIQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.2C2HF3O2/c1-13-8-20-16(21-9-13)19-4-2-14-3-6-23-17(14)11-22(12-17)10-15-18-5-7-24-15;2*3-2(4,5)1(6)7/h5,7-9,14H,2-4,6,10-12H2,1H3,(H,19,20,21);2*(H,6,7).

What are the key properties of 5-methyl-N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

5-methyl-N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155866249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).