8-pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C17H18F3N5O4 — CID 155845002

About 8-pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

8-pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155845002) has the molecular formula C17H18F3N5O4 and a molecular weight of 413.36 g/mol. Its IUPAC name is 8-pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 155845002
• Molecular Formula: C17H18F3N5O4
• Molecular Weight: 413.36 g/mol
• Exact Mass: 413.13
• IUPAC Name: 8-pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.c1cnc(N2CC3(CC(Oc4cnccn4)CCO3)C2)nc1
• InChI: InChI=1S/C15H17N5O2.C2HF3O2/c1-3-18-14(19-4-1)20-10-15(11-20)8-12(2-7-21-15)22-13-9-16-5-6-17-13;3-2(4,5)1(6)7/h1,3-6,9,12H,2,7-8,10-11H2;(H,6,7)
• InChIKey: SPWZQBSCLBVNIW-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 110.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.36
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155845002) is 8-pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CC3(CC(Oc4cnccn4)CCO3)C2)nc1.

What is the InChIKey of 8-pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The InChIKey is SPWZQBSCLBVNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2.C2HF3O2/c1-3-18-14(19-4-1)20-10-15(11-20)8-12(2-7-21-15)22-13-9-16-5-6-17-13;3-2(4,5)1(6)7/h1,3-6,9,12H,2,7-8,10-11H2;(H,6,7).

What are the key properties of 8-pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

8-pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 413.36 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).