ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate

C24H27N3O10S — CID 70047898

IUPACethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate
SMILESCCOC(=O)C(OC)Oc1cccc(S(=O)(=O)Nc2ncnc(OCCO)c2Oc2ccccc2OC)c1
InChIInChI=1S/C24H27N3O10S/c1-4-34-23(29)24(33-3)36-16-8-7-9-17(14-16)38(30,31)27-21-20(22(26-15-25-21)35-13-12-28)37-19-11-6-5-10-18(19)32-2/h5-11,14-15,24,28H,4,12-13H2,1-3H3,(H,25,26,27)
InChIKeyFROQRRJOENJASL-UHFFFAOYSA-N
MW549.56 g/mol
LogP2.36
Rot. Bonds14

About ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate

ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate (PubChem CID 70047898) has the molecular formula C24H27N3O10S and a molecular weight of 549.56 g/mol. Its IUPAC name is ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate.

Molecular Properties

Compound Nameethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate
PubChem CID70047898
Molecular FormulaC24H27N3O10S
Molecular Weight549.56 g/mol
Exact Mass549.14
IUPAC Nameethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate
SMILESCCOC(=O)C(OC)Oc1cccc(S(=O)(=O)Nc2ncnc(OCCO)c2Oc2ccccc2OC)c1
InChIInChI=1S/C24H27N3O10S/c1-4-34-23(29)24(33-3)36-16-8-7-9-17(14-16)38(30,31)27-21-20(22(26-15-25-21)35-13-12-28)37-19-11-6-5-10-18(19)32-2/h5-11,14-15,24,28H,4,12-13H2,1-3H3,(H,25,26,27)
InChIKeyFROQRRJOENJASL-UHFFFAOYSA-N
XLogP2.36
TPSA164.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate?
The IUPAC name of ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate (CID 70047898) is ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate.
What is the SMILES notation for ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate?
The canonical SMILES for ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate is CCOC(=O)C(OC)Oc1cccc(S(=O)(=O)Nc2ncnc(OCCO)c2Oc2ccccc2OC)c1.
What is the InChIKey of ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate?
The InChIKey is FROQRRJOENJASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O10S/c1-4-34-23(29)24(33-3)36-16-8-7-9-17(14-16)38(30,31)27-21-20(22(26-15-25-21)35-13-12-28)37-19-11-6-5-10-18(19)32-2/h5-11,14-15,24,28H,4,12-13H2,1-3H3,(H,25,26,27).
What are the key properties of ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate?
ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate has a molecular weight of 549.56 g/mol, XLogP of 2.36, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate is sourced from PubChem (CID 70047898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).