7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane

C28H33N3O2 — CID 176625711

About 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane

7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane (PubChem CID 176625711) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane.

Molecular Properties

• Compound Name: 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane
• PubChem CID: 176625711
• Molecular Formula: C28H33N3O2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.26
• IUPAC Name: 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane
• SMILES: Cc1ccc(C(C)(C)c2ccc(OCc3ccnc(N4CCC5(CCO5)CC4)n3)cc2)cc1
• InChI: InChI=1S/C28H33N3O2/c1-21-4-6-22(7-5-21)27(2,3)23-8-10-25(11-9-23)32-20-24-12-16-29-26(30-24)31-17-13-28(14-18-31)15-19-33-28/h4-12,16H,13-15,17-20H2,1-3H3
• InChIKey: WLPSYERHNPKZEQ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 47.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane?

The IUPAC name of 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane (CID 176625711) is 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane.

What is the SMILES notation for 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane?

The canonical SMILES for 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane is Cc1ccc(C(C)(C)c2ccc(OCc3ccnc(N4CCC5(CCO5)CC4)n3)cc2)cc1.

What is the InChIKey of 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane?

The InChIKey is WLPSYERHNPKZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-21-4-6-22(7-5-21)27(2,3)23-8-10-25(11-9-23)32-20-24-12-16-29-26(30-24)31-17-13-28(14-18-31)15-19-33-28/h4-12,16H,13-15,17-20H2,1-3H3.

What are the key properties of 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane?

7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane has a molecular weight of 443.59 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane is sourced from PubChem (CID 176625711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).