[3-[4-[2-[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid

C28H29N5O5 — CID 174238759

About [3-[4-[2-[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid

[3-[4-[2-[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid (PubChem CID 174238759) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is [3-[4-[2-[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[4-[2-[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
• PubChem CID: 174238759
• Molecular Formula: C28H29N5O5
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: [3-[4-[2-[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
• SMILES: Cc1noc(-c2nccc(COc3ccc(C(C)(C)c4ccc(OC5CC(NC(=O)O)C5)cc4)cc3)n2)n1
• InChI: InChI=1S/C28H29N5O5/c1-17-30-26(38-33-17)25-29-13-12-20(31-25)16-36-22-8-4-18(5-9-22)28(2,3)19-6-10-23(11-7-19)37-24-14-21(15-24)32-27(34)35/h4-13,21,24,32H,14-16H2,1-3H3,(H,34,35)
• InChIKey: MOZOABQTNSLPGA-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 132.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

The IUPAC name of [3-[4-[2-[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid (CID 174238759) is [3-[4-[2-[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid.

What is the SMILES notation for [3-[4-[2-[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

The canonical SMILES for [3-[4-[2-[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid is Cc1noc(-c2nccc(COc3ccc(C(C)(C)c4ccc(OC5CC(NC(=O)O)C5)cc4)cc3)n2)n1.

What is the InChIKey of [3-[4-[2-[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

The InChIKey is MOZOABQTNSLPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-17-30-26(38-33-17)25-29-13-12-20(31-25)16-36-22-8-4-18(5-9-22)28(2,3)19-6-10-23(11-7-19)37-24-14-21(15-24)32-27(34)35/h4-13,21,24,32H,14-16H2,1-3H3,(H,34,35).

What are the key properties of [3-[4-[2-[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

[3-[4-[2-[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid has a molecular weight of 515.57 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid is sourced from PubChem (CID 174238759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).