1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate

C₂₆H₂₈FN₃O₆ — CID 143652215

About 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate

1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate (PubChem CID 143652215) has the molecular formula C₂₆H₂₈FN₃O₆ and a molecular weight of 497.52 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate.

Molecular Properties

• Compound Name: 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate
• PubChem CID: 143652215
• Molecular Formula: C₂₆H₂₈FN₃O₆
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.20
• IUPAC Name: 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate
• SMILES: CCOC(=O)OC(C)OC(=O)c1cccc(-c2cc(NCCc3c(C)cccc3F)nc(OC)n2)c1
• InChI: InChI=1S/C26H28FN3O6/c1-5-34-26(32)36-17(3)35-24(31)19-10-7-9-18(14-19)22-15-23(30-25(29-22)33-4)28-13-12-20-16(2)8-6-11-21(20)27/h6-11,14-15,17H,5,12-13H2,1-4H3,(H,28,29,30)
• InChIKey: GTMJQKNYMQBQAS-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 108.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate?

The IUPAC name of 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate (CID 143652215) is 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate.

What is the SMILES notation for 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate?

The canonical SMILES for 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate is CCOC(=O)OC(C)OC(=O)c1cccc(-c2cc(NCCc3c(C)cccc3F)nc(OC)n2)c1.

What is the InChIKey of 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate?

The InChIKey is GTMJQKNYMQBQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O6/c1-5-34-26(32)36-17(3)35-24(31)19-10-7-9-18(14-19)22-15-23(30-25(29-22)33-4)28-13-12-20-16(2)8-6-11-21(20)27/h6-11,14-15,17H,5,12-13H2,1-4H3,(H,28,29,30).

What are the key properties of 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate?

1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate has a molecular weight of 497.52 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxyethyl 3-[6-[2-(2-fluoro-6-methylphenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate is sourced from PubChem (CID 143652215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143652215 — identifiers, structure, computed properties (public domain)

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