propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C26H36FN3O6 — CID 59856761

About propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 59856761) has the molecular formula C26H36FN3O6 and a molecular weight of 505.59 g/mol. Its IUPAC name is propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 59856761
• Molecular Formula: C26H36FN3O6
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.26
• IUPAC Name: propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: Cc1c(Oc2ccc(OCCOCC(C)C)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
• InChI: InChI=1S/C26H36FN3O6/c1-17(2)15-32-12-13-33-21-6-7-23(22(27)14-21)36-25-19(5)24(28-16-29-25)35-20-8-10-30(11-9-20)26(31)34-18(3)4/h6-7,14,16-18,20H,8-13,15H2,1-5H3
• InChIKey: TZLYKVMHYOOBQU-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 92.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 59856761) is propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Oc2ccc(OCCOCC(C)C)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.

What is the InChIKey of propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is TZLYKVMHYOOBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O6/c1-17(2)15-32-12-13-33-21-6-7-23(22(27)14-21)36-25-19(5)24(28-16-29-25)35-20-8-10-30(11-9-20)26(31)34-18(3)4/h6-7,14,16-18,20H,8-13,15H2,1-5H3.

What are the key properties of propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?

propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59856761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).