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

C23H32F6N4O6 — CID 155845522

About 5-methyl-N-[2-[2-(oxan-4-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-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845522) has the molecular formula C23H32F6N4O6 and a molecular weight of 574.52 g/mol. Its IUPAC name is 5-methyl-N-[2-[2-(oxan-4-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-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155845522
• Molecular Formula: C23H32F6N4O6
• Molecular Weight: 574.52 g/mol
• Exact Mass: 574.22
• IUPAC Name: 5-methyl-N-[2-[2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cnc(NCCC2CCOC23CN(CC2CCOCC2)C3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H30N4O2.2C2HF3O2/c1-15-10-21-18(22-11-15)20-6-2-17-5-9-25-19(17)13-23(14-19)12-16-3-7-24-8-4-16;2*3-2(4,5)1(6)7/h10-11,16-17H,2-9,12-14H2,1H3,(H,20,21,22);2*(H,6,7)
• InChIKey: CGSWMUZKHZKFOG-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 134.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-[2-(oxan-4-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-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155845522) is 5-methyl-N-[2-[2-(oxan-4-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-(oxan-4-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-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(NCCC2CCOC23CN(CC2CCOCC2)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-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CGSWMUZKHZKFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.2C2HF3O2/c1-15-10-21-18(22-11-15)20-6-2-17-5-9-25-19(17)13-23(14-19)12-16-3-7-24-8-4-16;2*3-2(4,5)1(6)7/h10-11,16-17H,2-9,12-14H2,1H3,(H,20,21,22);2*(H,6,7).

What are the key properties of 5-methyl-N-[2-[2-(oxan-4-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-(oxan-4-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 574.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[2-[2-(oxan-4-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 155845522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).