5-methyl-N-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C20H24F6N6O5S — CID 155827877

About 5-methyl-N-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

5-methyl-N-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827877) has the molecular formula C20H24F6N6O5S and a molecular weight of 574.50 g/mol. Its IUPAC name is 5-methyl-N-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-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-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827877
• Molecular Formula: C20H24F6N6O5S
• Molecular Weight: 574.50 g/mol
• Exact Mass: 574.14
• IUPAC Name: 5-methyl-N-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cnc(NCCC2CCOC23CN(c2nnc(C)s2)C3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H22N6OS.2C2HF3O2/c1-11-7-18-14(19-8-11)17-5-3-13-4-6-23-16(13)9-22(10-16)15-21-20-12(2)24-15;2*3-2(4,5)1(6)7/h7-8,13H,3-6,9-10H2,1-2H3,(H,17,18,19);2*(H,6,7)
• InChIKey: NWMCBSURBOJBQL-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 150.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-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-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155827877) is 5-methyl-N-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-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-(5-methyl-1,3,4-thiadiazol-2-yl)-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-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(NCCC2CCOC23CN(c2nnc(C)s2)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-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NWMCBSURBOJBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS.2C2HF3O2/c1-11-7-18-14(19-8-11)17-5-3-13-4-6-23-16(13)9-22(10-16)15-21-20-12(2)24-15;2*3-2(4,5)1(6)7/h7-8,13H,3-6,9-10H2,1-2H3,(H,17,18,19);2*(H,6,7).

What are the key properties of 5-methyl-N-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

5-methyl-N-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).