2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate

C23H22N4O2S — CID 9123224

IUPAC2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate
SMILESCSc1nc(NCCOC(=O)c2cccc(C)c2)c(C#N)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C23H22N4O2S/c1-15-7-9-17(10-8-15)20-19(14-24)21(27-23(26-20)30-3)25-11-12-29-22(28)18-6-4-5-16(2)13-18/h4-10,13H,11-12H2,1-3H3,(H,25,26,27)
InChIKeyPZVRPADFPNWOSE-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.62
Rot. Bonds7

About 2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate

2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate (PubChem CID 9123224) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate.

Molecular Properties

Compound Name2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate
PubChem CID9123224
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate
SMILESCSc1nc(NCCOC(=O)c2cccc(C)c2)c(C#N)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C23H22N4O2S/c1-15-7-9-17(10-8-15)20-19(14-24)21(27-23(26-20)30-3)25-11-12-29-22(28)18-6-4-5-16(2)13-18/h4-10,13H,11-12H2,1-3H3,(H,25,26,27)
InChIKeyPZVRPADFPNWOSE-UHFFFAOYSA-N
XLogP4.62
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile
CID 7747033
ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate
CID 7718754
4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 15630605
4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 7718759
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 20997615
4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile
CID 2767509
2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile
CID 38997890
4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 7718744
4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 20997640
4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 7747024
4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 166642744

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate?
The IUPAC name of 2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate (CID 9123224) is 2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate.
What is the SMILES notation for 2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate?
The canonical SMILES for 2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate is CSc1nc(NCCOC(=O)c2cccc(C)c2)c(C#N)c(-c2ccc(C)cc2)n1.
What is the InChIKey of 2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate?
The InChIKey is PZVRPADFPNWOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15-7-9-17(10-8-15)20-19(14-24)21(27-23(26-20)30-3)25-11-12-29-22(28)18-6-4-5-16(2)13-18/h4-10,13H,11-12H2,1-3H3,(H,25,26,27).
What are the key properties of 2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate?
2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate has a molecular weight of 418.52 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate is sourced from PubChem (CID 9123224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).