2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate

C28H29ClN6O7S — CID 54399372

IUPAC2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate
SMILESCOc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOC(=O)Nc2cnccn2)c1
InChIInChI=1S/C28H29ClN6O7S/c1-28(2,3)18-5-8-20(9-6-18)43(37,38)35-25-24(42-22-15-19(39-4)7-10-21(22)29)26(33-17-32-25)40-13-14-41-27(36)34-23-16-30-11-12-31-23/h5-12,15-17H,13-14H2,1-4H3,(H,31,34,36)(H,32,33,35)
InChIKeyVMHSAPSFJIZZAF-UHFFFAOYSA-N
MW629.10 g/mol
LogP5.45
Rot. Bonds11

About 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate (PubChem CID 54399372) has the molecular formula C28H29ClN6O7S and a molecular weight of 629.10 g/mol. Its IUPAC name is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate.

Molecular Properties

Compound Name2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate
PubChem CID54399372
Molecular FormulaC28H29ClN6O7S
Molecular Weight629.10 g/mol
Exact Mass628.15
IUPAC Name2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate
SMILESCOc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOC(=O)Nc2cnccn2)c1
InChIInChI=1S/C28H29ClN6O7S/c1-28(2,3)18-5-8-20(9-6-18)43(37,38)35-25-24(42-22-15-19(39-4)7-10-21(22)29)26(33-17-32-25)40-13-14-41-27(36)34-23-16-30-11-12-31-23/h5-12,15-17H,13-14H2,1-4H3,(H,31,34,36)(H,32,33,35)
InChIKeyVMHSAPSFJIZZAF-UHFFFAOYSA-N
XLogP5.45
TPSA163.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.10
LogP ≤ 55.45
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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Related Compounds

methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate
CID 150874019
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate
CID 67814898
2-[5-(2-chloro-5-methoxyphenoxy)-6-[[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]sulfonylamino]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
CID 54532830
1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl]-3-(2-fluorophenyl)urea
CID 19432633
2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate
CID 70140445
2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid
CID 19432616
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-(3-hydroxypropoxymethyl)pyrimidin-4-yl]benzenesulfonamide
CID 19934728
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[(2-hydroxyethylamino)methyl]pyrimidin-4-yl]benzenesulfonamide
CID 19934774
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19934743
4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
CID 10994718
2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate
CID 139648797
4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 19689501

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate?
The IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate (CID 54399372) is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate.
What is the SMILES notation for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate?
The canonical SMILES for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate is COc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOC(=O)Nc2cnccn2)c1.
What is the InChIKey of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate?
The InChIKey is VMHSAPSFJIZZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O7S/c1-28(2,3)18-5-8-20(9-6-18)43(37,38)35-25-24(42-22-15-19(39-4)7-10-21(22)29)26(33-17-32-25)40-13-14-41-27(36)34-23-16-30-11-12-31-23/h5-12,15-17H,13-14H2,1-4H3,(H,31,34,36)(H,32,33,35).
What are the key properties of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate?
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate has a molecular weight of 629.10 g/mol, XLogP of 5.45, 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]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-pyrazin-2-ylcarbamate is sourced from PubChem (CID 54399372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).