2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate

C26H29N3O10S — CID 70142022

IUPAC2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate
SMILESCOc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(OC(=O)O)nc2OCCOC(C)=O)c1
InChIInChI=1S/C26H29N3O10S/c1-16(30)36-13-14-37-23-21(38-19-8-6-7-18(15-19)35-5)22(27-24(28-23)39-25(31)32)29-40(33,34)20-11-9-17(10-12-20)26(2,3)4/h6-12,15H,13-14H2,1-5H3,(H,31,32)(H,27,28,29)
InChIKeyBVWINQMGUOGCEY-UHFFFAOYSA-N
MW575.60 g/mol
LogP4.37
Rot. Bonds11

About 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate

2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate (PubChem CID 70142022) has the molecular formula C26H29N3O10S and a molecular weight of 575.60 g/mol. Its IUPAC name is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate.

Molecular Properties

Compound Name2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate
PubChem CID70142022
Molecular FormulaC26H29N3O10S
Molecular Weight575.60 g/mol
Exact Mass575.16
IUPAC Name2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate
SMILESCOc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(OC(=O)O)nc2OCCOC(C)=O)c1
InChIInChI=1S/C26H29N3O10S/c1-16(30)36-13-14-37-23-21(38-19-8-6-7-18(15-19)35-5)22(27-24(28-23)39-25(31)32)29-40(33,34)20-11-9-17(10-12-20)26(2,3)4/h6-12,15H,13-14H2,1-5H3,(H,31,32)(H,27,28,29)
InChIKeyBVWINQMGUOGCEY-UHFFFAOYSA-N
XLogP4.37
TPSA172.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate with MolForge

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Related Compounds

2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate
CID 70140445
4-tert-butyl-N-[2-chloro-5-(3-methoxyphenoxy)-6-pent-4-ynoxypyrimidin-4-yl]benzenesulfonamide
CID 139550832
4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
CID 10994718
4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 19689501
[4-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl] hydrogen carbonate
CID 70140876
4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide
CID 11767189
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-(ethoxycarbonylamino)acetic acid
CID 19432650
2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid
CID 57025505
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139615672
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19432649
4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139790288
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate
CID 54399372

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate?
The IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate (CID 70142022) is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate.
What is the SMILES notation for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate?
The canonical SMILES for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate is COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(OC(=O)O)nc2OCCOC(C)=O)c1.
What is the InChIKey of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate?
The InChIKey is BVWINQMGUOGCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O10S/c1-16(30)36-13-14-37-23-21(38-19-8-6-7-18(15-19)35-5)22(27-24(28-23)39-25(31)32)29-40(33,34)20-11-9-17(10-12-20)26(2,3)4/h6-12,15H,13-14H2,1-5H3,(H,31,32)(H,27,28,29).
What are the key properties of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate?
2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate has a molecular weight of 575.60 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate is sourced from PubChem (CID 70142022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).