ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate

C17H16N4O3S — CID 171546889

IUPACethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1cnc(SC)nc1Nc1ccccc1
InChIInChI=1S/C17H16N4O3S/c1-3-24-16(23)12(9-18)14(22)13-10-19-17(25-2)21-15(13)20-11-7-5-4-6-8-11/h4-8,10,12H,3H2,1-2H3,(H,19,20,21)
InChIKeyLJSLVXKOHMUHTA-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.83
Rot. Bonds7

About ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate

ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate (PubChem CID 171546889) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate
PubChem CID171546889
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Nameethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1cnc(SC)nc1Nc1ccccc1
InChIInChI=1S/C17H16N4O3S/c1-3-24-16(23)12(9-18)14(22)13-10-19-17(25-2)21-15(13)20-11-7-5-4-6-8-11/h4-8,10,12H,3H2,1-2H3,(H,19,20,21)
InChIKeyLJSLVXKOHMUHTA-UHFFFAOYSA-N
XLogP2.83
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride
CID 70926607
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 9150252
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethyl 3-anilino-2-cyano-3-oxopropanoate
CID 15707517
dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 9151261
ethyl 4-[4-(4,6-dimethylpyrimidin-2-yl)oxyanilino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108777214
(4-anilino-2-methylsulfanylpyrimidin-5-yl)methanol
CID 10681947
[3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
CID 90373764

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate (CID 171546889) is ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate is CCOC(=O)C(C#N)C(=O)c1cnc(SC)nc1Nc1ccccc1.
What is the InChIKey of ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate?
The InChIKey is LJSLVXKOHMUHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-3-24-16(23)12(9-18)14(22)13-10-19-17(25-2)21-15(13)20-11-7-5-4-6-8-11/h4-8,10,12H,3H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate?
ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate has a molecular weight of 356.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate is sourced from PubChem (CID 171546889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).