8-[2-(6-methylpyrazin-2-yl)oxyethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C20H24F3N5O4 — CID 155837275

About 8-[2-(6-methylpyrazin-2-yl)oxyethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

8-[2-(6-methylpyrazin-2-yl)oxyethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155837275) has the molecular formula C20H24F3N5O4 and a molecular weight of 455.44 g/mol. Its IUPAC name is 8-[2-(6-methylpyrazin-2-yl)oxyethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-[2-(6-methylpyrazin-2-yl)oxyethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 155837275
• Molecular Formula: C20H24F3N5O4
• Molecular Weight: 455.44 g/mol
• Exact Mass: 455.18
• IUPAC Name: 8-[2-(6-methylpyrazin-2-yl)oxyethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• SMILES: Cc1cncc(OCCC2CCOC3(C2)CN(c2ncccn2)C3)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H23N5O2.C2HF3O2/c1-14-10-19-11-16(22-14)24-7-3-15-4-8-25-18(9-15)12-23(13-18)17-20-5-2-6-21-17;3-2(4,5)1(6)7/h2,5-6,10-11,15H,3-4,7-9,12-13H2,1H3;(H,6,7)
• InChIKey: KXXPXJFXGIXJCP-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 110.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.44
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[2-(6-methylpyrazin-2-yl)oxyethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-[2-(6-methylpyrazin-2-yl)oxyethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155837275) is 8-[2-(6-methylpyrazin-2-yl)oxyethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-[2-(6-methylpyrazin-2-yl)oxyethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-[2-(6-methylpyrazin-2-yl)oxyethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cc1cncc(OCCC2CCOC3(C2)CN(c2ncccn2)C3)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[2-(6-methylpyrazin-2-yl)oxyethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The InChIKey is KXXPXJFXGIXJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2.C2HF3O2/c1-14-10-19-11-16(22-14)24-7-3-15-4-8-25-18(9-15)12-23(13-18)17-20-5-2-6-21-17;3-2(4,5)1(6)7/h2,5-6,10-11,15H,3-4,7-9,12-13H2,1H3;(H,6,7).

What are the key properties of 8-[2-(6-methylpyrazin-2-yl)oxyethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

8-[2-(6-methylpyrazin-2-yl)oxyethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 455.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(6-methylpyrazin-2-yl)oxyethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).