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

C18H24F6N4O5 — CID 155856322

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

5-methyl-N-[2-(2-methyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155856322) has the molecular formula C18H24F6N4O5 and a molecular weight of 490.40 g/mol. Its IUPAC name is 5-methyl-N-[2-(2-methyl-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-methyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155856322
• Molecular Formula: C18H24F6N4O5
• Molecular Weight: 490.40 g/mol
• Exact Mass: 490.17
• IUPAC Name: 5-methyl-N-[2-(2-methyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cnc(NCCC2CCOC23CN(C)C3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H22N4O.2C2HF3O2/c1-11-7-16-13(17-8-11)15-5-3-12-4-6-19-14(12)9-18(2)10-14;2*3-2(4,5)1(6)7/h7-8,12H,3-6,9-10H2,1-2H3,(H,15,16,17);2*(H,6,7)
• InChIKey: KWGQBBSTWITFQG-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 124.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.40
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-(2-methyl-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-methyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155856322) is 5-methyl-N-[2-(2-methyl-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-methyl-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-methyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(NCCC2CCOC23CN(C)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-methyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KWGQBBSTWITFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O.2C2HF3O2/c1-11-7-16-13(17-8-11)15-5-3-12-4-6-19-14(12)9-18(2)10-14;2*3-2(4,5)1(6)7/h7-8,12H,3-6,9-10H2,1-2H3,(H,15,16,17);2*(H,6,7).

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

5-methyl-N-[2-(2-methyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 490.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[2-(2-methyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).