2-(6-methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C18H20F3N5O4 — CID 155836701

About 2-(6-methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-(6-methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155836701) has the molecular formula C18H20F3N5O4 and a molecular weight of 427.38 g/mol. Its IUPAC name is 2-(6-methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(6-methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 155836701
• Molecular Formula: C18H20F3N5O4
• Molecular Weight: 427.38 g/mol
• Exact Mass: 427.15
• IUPAC Name: 2-(6-methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(N2CC3(CC(Oc4ncccn4)CCO3)C2)nn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H19N5O2.C2HF3O2/c1-12-3-4-14(20-19-12)21-10-16(11-21)9-13(5-8-22-16)23-15-17-6-2-7-18-15;3-2(4,5)1(6)7/h2-4,6-7,13H,5,8-11H2,1H3;(H,6,7)
• InChIKey: BZGVKPYGTDSHSY-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 110.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.38
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(6-methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155836701) is 2-(6-methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(6-methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(6-methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cc1ccc(N2CC3(CC(Oc4ncccn4)CCO3)C2)nn1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(6-methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The InChIKey is BZGVKPYGTDSHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2.C2HF3O2/c1-12-3-4-14(20-19-12)21-10-16(11-21)9-13(5-8-22-16)23-15-17-6-2-7-18-15;3-2(4,5)1(6)7/h2-4,6-7,13H,5,8-11H2,1H3;(H,6,7).

What are the key properties of 2-(6-methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

2-(6-methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 427.38 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).