2-[[2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

C21H29F6N5O7 — CID 155866576

About 2-[[2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[[2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155866576) has the molecular formula C21H29F6N5O7 and a molecular weight of 577.48 g/mol. Its IUPAC name is 2-[[2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155866576
• Molecular Formula: C21H29F6N5O7
• Molecular Weight: 577.48 g/mol
• Exact Mass: 577.20
• IUPAC Name: 2-[[2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cc(N2CC3(CC(COCC(=O)N(C)C)CN3C)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N5O3.2C2HF3O2/c1-20(2)16(23)9-25-8-13-6-17(21(3)7-13)10-22(11-17)14-5-15(24-4)19-12-18-14;2*3-2(4,5)1(6)7/h5,12-13H,6-11H2,1-4H3;2*(H,6,7)
• InChIKey: GNFJXDUYDJELBP-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 145.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155866576) is 2-[[2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is COc1cc(N2CC3(CC(COCC(=O)N(C)C)CN3C)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GNFJXDUYDJELBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3.2C2HF3O2/c1-20(2)16(23)9-25-8-13-6-17(21(3)7-13)10-22(11-17)14-5-15(24-4)19-12-18-14;2*3-2(4,5)1(6)7/h5,12-13H,6-11H2,1-4H3;2*(H,6,7).

What are the key properties of 2-[[2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

2-[[2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.48 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155866576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).