methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfonylmethyl]benzoate

C22H23ClN4O4S — CID 118559219

IUPACmethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1
InChIInChI=1S/C22H23ClN4O4S/c1-14-17(4-3-5-18(14)23)19-12-20(27-22(24)26-19)25-10-11-32(29,30)13-15-6-8-16(9-7-15)21(28)31-2/h3-9,12H,10-11,13H2,1-2H3,(H3,24,25,26,27)
InChIKeyDPWZFIHNUHNHIN-UHFFFAOYSA-N
MW474.97 g/mol
LogP3.50
Rot. Bonds8

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

methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfonylmethyl]benzoate (PubChem CID 118559219) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfonylmethyl]benzoate
PubChem CID118559219
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Namemethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1
InChIInChI=1S/C22H23ClN4O4S/c1-14-17(4-3-5-18(14)23)19-12-20(27-22(24)26-19)25-10-11-32(29,30)13-15-6-8-16(9-7-15)21(28)31-2/h3-9,12H,10-11,13H2,1-2H3,(H3,24,25,26,27)
InChIKeyDPWZFIHNUHNHIN-UHFFFAOYSA-N
XLogP3.50
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfonylmethyl]benzoate?
The IUPAC name of methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfonylmethyl]benzoate (CID 118559219) is methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfonylmethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfonylmethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.
What is the InChIKey of methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfonylmethyl]benzoate?
The InChIKey is DPWZFIHNUHNHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-14-17(4-3-5-18(14)23)19-12-20(27-22(24)26-19)25-10-11-32(29,30)13-15-6-8-16(9-7-15)21(28)31-2/h3-9,12H,10-11,13H2,1-2H3,(H3,24,25,26,27).
What are the key properties of methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfonylmethyl]benzoate?
methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfonylmethyl]benzoate has a molecular weight of 474.97 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfonylmethyl]benzoate is sourced from PubChem (CID 118559219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).