methyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate

C25H34FN3O7S — CID 175072372

About methyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate

methyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate (PubChem CID 175072372) has the molecular formula C25H34FN3O7S and a molecular weight of 539.63 g/mol. Its IUPAC name is methyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate
• PubChem CID: 175072372
• Molecular Formula: C25H34FN3O7S
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.21
• IUPAC Name: methyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate
• SMILES: CCOCOC(CC(=O)OC)CC(O)/C=C/c1c(-c2ccc(F)cc2)nc(NS(C)(=O)=O)nc1C(C)C
• InChI: InChI=1S/C25H34FN3O7S/c1-6-35-15-36-20(14-22(31)34-4)13-19(30)11-12-21-23(16(2)3)27-25(29-37(5,32)33)28-24(21)17-7-9-18(26)10-8-17/h7-12,16,19-20,30H,6,13-15H2,1-5H3,(H,27,28,29)/b12-11+
• InChIKey: IRYYJFDFKRKEJO-VAWYXSNFSA-N
• XLogP: 3.48
• TPSA: 136.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate?

The IUPAC name of methyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate (CID 175072372) is methyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate.

What is the SMILES notation for methyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate?

The canonical SMILES for methyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate is CCOCOC(CC(=O)OC)CC(O)/C=C/c1c(-c2ccc(F)cc2)nc(NS(C)(=O)=O)nc1C(C)C.

What is the InChIKey of methyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate?

The InChIKey is IRYYJFDFKRKEJO-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H34FN3O7S/c1-6-35-15-36-20(14-22(31)34-4)13-19(30)11-12-21-23(16(2)3)27-25(29-37(5,32)33)28-24(21)17-7-9-18(26)10-8-17/h7-12,16,19-20,30H,6,13-15H2,1-5H3,(H,27,28,29)/b12-11+.

What are the key properties of methyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate?

methyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate has a molecular weight of 539.63 g/mol, XLogP of 3.48, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate is sourced from PubChem (CID 175072372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).