2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C21H24F3N3O4 — CID 155860800

About 2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155860800) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 155860800
• Molecular Formula: C21H24F3N3O4
• Molecular Weight: 439.43 g/mol
• Exact Mass: 439.17
• IUPAC Name: 2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccccc1CN1CC2(CC(Oc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N3O2.C2HF3O2/c1-15-5-2-3-6-16(15)12-22-13-19(14-22)11-17(7-10-23-19)24-18-20-8-4-9-21-18;3-2(4,5)1(6)7/h2-6,8-9,17H,7,10-14H2,1H3;(H,6,7)
• InChIKey: SMVRDVNVMWUXNJ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.43
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155860800) is 2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cc1ccccc1CN1CC2(CC(Oc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F.

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

The InChIKey is SMVRDVNVMWUXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.C2HF3O2/c1-15-5-2-3-6-16(15)12-22-13-19(14-22)11-17(7-10-23-19)24-18-20-8-4-9-21-18;3-2(4,5)1(6)7/h2-6,8-9,17H,7,10-14H2,1H3;(H,6,7).

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

2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 439.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).