2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate

C23H25ClN4O4S — CID 118559304

IUPAC2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(C(=O)OCCS(C)(=O)=O)cc2)nc(N)n1
InChIInChI=1S/C23H25ClN4O4S/c1-15-18(4-3-5-19(15)24)20-14-21(28-23(25)27-20)26-11-10-16-6-8-17(9-7-16)22(29)32-12-13-33(2,30)31/h3-9,14H,10-13H2,1-2H3,(H3,25,26,27,28)
InChIKeyOSWJXMXSZJOOAD-UHFFFAOYSA-N
MW489.00 g/mol
LogP3.54
Rot. Bonds9

About 2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate

2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (PubChem CID 118559304) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is 2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Name2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
PubChem CID118559304
Molecular FormulaC23H25ClN4O4S
Molecular Weight489.00 g/mol
Exact Mass488.13
IUPAC Name2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(C(=O)OCCS(C)(=O)=O)cc2)nc(N)n1
InChIInChI=1S/C23H25ClN4O4S/c1-15-18(4-3-5-19(15)24)20-14-21(28-23(25)27-20)26-11-10-16-6-8-17(9-7-16)22(29)32-12-13-33(2,30)31/h3-9,14H,10-13H2,1-2H3,(H3,25,26,27,28)
InChIKeyOSWJXMXSZJOOAD-UHFFFAOYSA-N
XLogP3.54
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The IUPAC name of 2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (CID 118559304) is 2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.
What is the SMILES notation for 2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The canonical SMILES for 2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is Cc1c(Cl)cccc1-c1cc(NCCc2ccc(C(=O)OCCS(C)(=O)=O)cc2)nc(N)n1.
What is the InChIKey of 2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The InChIKey is OSWJXMXSZJOOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c1-15-18(4-3-5-19(15)24)20-14-21(28-23(25)27-20)26-11-10-16-6-8-17(9-7-16)22(29)32-12-13-33(2,30)31/h3-9,14H,10-13H2,1-2H3,(H3,25,26,27,28).
What are the key properties of 2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate has a molecular weight of 489.00 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is sourced from PubChem (CID 118559304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).