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

C25H34FN3O7S — CID 175072372

IUPACmethyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate
SMILESCCOCOC(CC(=O)OC)CC(O)/C=C/c1c(-c2ccc(F)cc2)nc(NS(C)(=O)=O)nc1C(C)C
InChIInChI=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+
InChIKeyIRYYJFDFKRKEJO-VAWYXSNFSA-N
MW539.63 g/mol
LogP3.48
Rot. Bonds14

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 Namemethyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate
PubChem CID175072372
Molecular FormulaC25H34FN3O7S
Molecular Weight539.63 g/mol
Exact Mass539.21
IUPAC Namemethyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate
SMILESCCOCOC(CC(=O)OC)CC(O)/C=C/c1c(-c2ccc(F)cc2)nc(NS(C)(=O)=O)nc1C(C)C
InChIInChI=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+
InChIKeyIRYYJFDFKRKEJO-VAWYXSNFSA-N
XLogP3.48
TPSA136.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).