2-(6-methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C18H20F3N5O5 — CID 155863747

About 2-(6-methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-(6-methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155863747) has the molecular formula C18H20F3N5O5 and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-(6-methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(6-methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 155863747
• Molecular Formula: C18H20F3N5O5
• Molecular Weight: 443.38 g/mol
• Exact Mass: 443.14
• IUPAC Name: 2-(6-methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(N2CC3(CC(Oc4ncccn4)CCO3)C2)ncn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H19N5O3.C2HF3O2/c1-22-14-7-13(19-11-20-14)21-9-16(10-21)8-12(3-6-23-16)24-15-17-4-2-5-18-15;3-2(4,5)1(6)7/h2,4-5,7,11-12H,3,6,8-10H2,1H3;(H,6,7)
• InChIKey: IJELUZOVHHDADQ-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 119.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.38
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(6-methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155863747) is 2-(6-methoxypyrimidin-4-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-methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(6-methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is COc1cc(N2CC3(CC(Oc4ncccn4)CCO3)C2)ncn1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(6-methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The InChIKey is IJELUZOVHHDADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3.C2HF3O2/c1-22-14-7-13(19-11-20-14)21-9-16(10-21)8-12(3-6-23-16)24-15-17-4-2-5-18-15;3-2(4,5)1(6)7/h2,4-5,7,11-12H,3,6,8-10H2,1H3;(H,6,7).

What are the key properties of 2-(6-methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

2-(6-methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 443.38 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).