ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate

C22H20N4O2S — CID 7718754

IUPACethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(SC)nc(-c3ccc(C)cc3)c2C#N)cc1
InChIInChI=1S/C22H20N4O2S/c1-4-28-21(27)16-9-11-17(12-10-16)24-20-18(13-23)19(25-22(26-20)29-3)15-7-5-14(2)6-8-15/h5-12H,4H2,1-3H3,(H,24,25,26)
InChIKeyKXQYWQWVPOQFBD-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.97
Rot. Bonds6

About ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate

ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate (PubChem CID 7718754) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate
PubChem CID7718754
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Nameethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(SC)nc(-c3ccc(C)cc3)c2C#N)cc1
InChIInChI=1S/C22H20N4O2S/c1-4-28-21(27)16-9-11-17(12-10-16)24-20-18(13-23)19(25-22(26-20)29-3)15-7-5-14(2)6-8-15/h5-12H,4H2,1-3H3,(H,24,25,26)
InChIKeyKXQYWQWVPOQFBD-UHFFFAOYSA-N
XLogP4.97
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 15630605
2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate
CID 9123224
4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 7718744
4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile
CID 7747033
4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 7718759
4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 166642744
4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 20997615
ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 23935083
ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]benzoate
CID 126459405
ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112901962
ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23775192
ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23833061

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate (CID 7718754) is ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(SC)nc(-c3ccc(C)cc3)c2C#N)cc1.
What is the InChIKey of ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate?
The InChIKey is KXQYWQWVPOQFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-4-28-21(27)16-9-11-17(12-10-16)24-20-18(13-23)19(25-22(26-20)29-3)15-7-5-14(2)6-8-15/h5-12H,4H2,1-3H3,(H,24,25,26).
What are the key properties of ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate?
ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate has a molecular weight of 404.50 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 7718754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).