2-[[6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

C22H32F6N4O7 — CID 155835329

About 2-[[6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

2-[[6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835329) has the molecular formula C22H32F6N4O7 and a molecular weight of 578.51 g/mol. Its IUPAC name is 2-[[6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155835329
• Molecular Formula: C22H32F6N4O7
• Molecular Weight: 578.51 g/mol
• Exact Mass: 578.22
• IUPAC Name: 2-[[6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cc(N2CCC3OCCCC3(COCCN(C)C)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H30N4O3.2C2HF3O2/c1-21(2)8-10-24-13-18-6-4-9-25-15(18)5-7-22(12-18)16-11-17(23-3)20-14-19-16;2*3-2(4,5)1(6)7/h11,14-15H,4-10,12-13H2,1-3H3;2*(H,6,7)
• InChIKey: GUKBJUXXBKBJDF-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 134.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.51
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155835329) is 2-[[6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is COc1cc(N2CCC3OCCCC3(COCCN(C)C)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GUKBJUXXBKBJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3.2C2HF3O2/c1-21(2)8-10-24-13-18-6-4-9-25-15(18)5-7-22(12-18)16-11-17(23-3)20-14-19-16;2*3-2(4,5)1(6)7/h11,14-15H,4-10,12-13H2,1-3H3;2*(H,6,7).

What are the key properties of 2-[[6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

2-[[6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 578.51 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).