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

C21H18N4O5S — CID 155519761

IUPACethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H18N4O5S/c1-2-30-20(27)15-3-7-16(8-4-15)23-19-11-12-22-21(24-19)31-13-18(26)14-5-9-17(10-6-14)25(28)29/h3-12H,2,13H2,1H3,(H,22,23,24)
InChIKeyWFYJBJASNVFRDR-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.28
Rot. Bonds9

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

ethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate (PubChem CID 155519761) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
PubChem CID155519761
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Nameethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H18N4O5S/c1-2-30-20(27)15-3-7-16(8-4-15)23-19-11-12-22-21(24-19)31-13-18(26)14-5-9-17(10-6-14)25(28)29/h3-12H,2,13H2,1H3,(H,22,23,24)
InChIKeyWFYJBJASNVFRDR-UHFFFAOYSA-N
XLogP4.28
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate (CID 155519761) is ethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
The InChIKey is WFYJBJASNVFRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-2-30-20(27)15-3-7-16(8-4-15)23-19-11-12-22-21(24-19)31-13-18(26)14-5-9-17(10-6-14)25(28)29/h3-12H,2,13H2,1H3,(H,22,23,24).
What are the key properties of ethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate has a molecular weight of 438.47 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 155519761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).