ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate

C22H18N4O3S — CID 155563388

IUPACethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C22H18N4O3S/c1-2-29-21(28)17-7-9-18(10-8-17)25-20-11-12-24-22(26-20)30-14-19(27)16-5-3-15(13-23)4-6-16/h3-12H,2,14H2,1H3,(H,24,25,26)
InChIKeyDLNAZINCLYSSMT-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.24
Rot. Bonds8

About ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate

ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate (PubChem CID 155563388) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
PubChem CID155563388
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Nameethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C22H18N4O3S/c1-2-29-21(28)17-7-9-18(10-8-17)25-20-11-12-24-22(26-20)30-14-19(27)16-5-3-15(13-23)4-6-16/h3-12H,2,14H2,1H3,(H,24,25,26)
InChIKeyDLNAZINCLYSSMT-UHFFFAOYSA-N
XLogP4.24
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate (CID 155563388) is ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
The InChIKey is DLNAZINCLYSSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-2-29-21(28)17-7-9-18(10-8-17)25-20-11-12-24-22(26-20)30-14-19(27)16-5-3-15(13-23)4-6-16/h3-12H,2,14H2,1H3,(H,24,25,26).
What are the key properties of ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate has a molecular weight of 418.48 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 155563388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).