2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate

C23H25N3O9S — CID 54138700

IUPAC2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(OCCOC(C)=O)cc2)ncnc1OCCO
InChIInChI=1S/C23H25N3O9S/c1-16(28)32-13-14-33-17-7-9-18(10-8-17)36(29,30)26-22-21(23(25-15-24-22)34-12-11-27)35-20-6-4-3-5-19(20)31-2/h3-10,15,27H,11-14H2,1-2H3,(H,24,25,26)
InChIKeyNZOBVAOYFSCOEE-UHFFFAOYSA-N
MW519.53 g/mol
LogP2.39
Rot. Bonds13

About 2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate

2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate (PubChem CID 54138700) has the molecular formula C23H25N3O9S and a molecular weight of 519.53 g/mol. Its IUPAC name is 2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate
PubChem CID54138700
Molecular FormulaC23H25N3O9S
Molecular Weight519.53 g/mol
Exact Mass519.13
IUPAC Name2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(OCCOC(C)=O)cc2)ncnc1OCCO
InChIInChI=1S/C23H25N3O9S/c1-16(28)32-13-14-33-17-7-9-18(10-8-17)36(29,30)26-22-21(23(25-15-24-22)34-12-11-27)35-20-6-4-3-5-19(20)31-2/h3-10,15,27H,11-14H2,1-2H3,(H,24,25,26)
InChIKeyNZOBVAOYFSCOEE-UHFFFAOYSA-N
XLogP2.39
TPSA155.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate?
The IUPAC name of 2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate (CID 54138700) is 2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate.
What is the SMILES notation for 2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate?
The canonical SMILES for 2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(OCCOC(C)=O)cc2)ncnc1OCCO.
What is the InChIKey of 2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate?
The InChIKey is NZOBVAOYFSCOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O9S/c1-16(28)32-13-14-33-17-7-9-18(10-8-17)36(29,30)26-22-21(23(25-15-24-22)34-12-11-27)35-20-6-4-3-5-19(20)31-2/h3-10,15,27H,11-14H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate?
2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate has a molecular weight of 519.53 g/mol, XLogP of 2.39, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate is sourced from PubChem (CID 54138700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).