6-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-N,N-dimethylpyrimidin-4-amine;tris(2,2,2-trifluoroacetic acid)

C23H32F9N5O7 — CID 155848102

About 6-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-N,N-dimethylpyrimidin-4-amine;tris(2,2,2-trifluoroacetic acid)

6-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-N,N-dimethylpyrimidin-4-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155848102) has the molecular formula C23H32F9N5O7 and a molecular weight of 661.52 g/mol. Its IUPAC name is 6-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-N,N-dimethylpyrimidin-4-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-N,N-dimethylpyrimidin-4-amine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155848102
• Molecular Formula: C23H32F9N5O7
• Molecular Weight: 661.52 g/mol
• Exact Mass: 661.22
• IUPAC Name: 6-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-N,N-dimethylpyrimidin-4-amine;tris(2,2,2-trifluoroacetic acid)
• SMILES: CCOCC1CCN(C)C2(C1)CN(c1cc(N(C)C)ncn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H29N5O.3C2HF3O2/c1-5-23-10-14-6-7-21(4)17(9-14)11-22(12-17)16-8-15(20(2)3)18-13-19-16;3*3-2(4,5)1(6)7/h8,13-14H,5-7,9-12H2,1-4H3;3*(H,6,7)
• InChIKey: JTGYCLXAHRXOMG-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 156.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.52
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-N,N-dimethylpyrimidin-4-amine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-N,N-dimethylpyrimidin-4-amine;tris(2,2,2-trifluoroacetic acid) (CID 155848102) is 6-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-N,N-dimethylpyrimidin-4-amine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-N,N-dimethylpyrimidin-4-amine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-N,N-dimethylpyrimidin-4-amine;tris(2,2,2-trifluoroacetic acid) is CCOCC1CCN(C)C2(C1)CN(c1cc(N(C)C)ncn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-N,N-dimethylpyrimidin-4-amine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is JTGYCLXAHRXOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O.3C2HF3O2/c1-5-23-10-14-6-7-21(4)17(9-14)11-22(12-17)16-8-15(20(2)3)18-13-19-16;3*3-2(4,5)1(6)7/h8,13-14H,5-7,9-12H2,1-4H3;3*(H,6,7).

What are the key properties of 6-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-N,N-dimethylpyrimidin-4-amine;tris(2,2,2-trifluoroacetic acid)?

6-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-N,N-dimethylpyrimidin-4-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 661.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-N,N-dimethylpyrimidin-4-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).