4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

C21H20N4O2S — CID 20997615

IUPAC4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCOc1ccc(OC)c(Nc2nc(SC)nc(-c3ccc(C)cc3)c2C#N)c1
InChIInChI=1S/C21H20N4O2S/c1-13-5-7-14(8-6-13)19-16(12-22)20(25-21(24-19)28-4)23-17-11-15(26-2)9-10-18(17)27-3/h5-11H,1-4H3,(H,23,24,25)
InChIKeyYYHOIAIPESAVSO-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.81
Rot. Bonds6

About 4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 20997615) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID20997615
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCOc1ccc(OC)c(Nc2nc(SC)nc(-c3ccc(C)cc3)c2C#N)c1
InChIInChI=1S/C21H20N4O2S/c1-13-5-7-14(8-6-13)19-16(12-22)20(25-21(24-19)28-4)23-17-11-15(26-2)9-10-18(17)27-3/h5-11H,1-4H3,(H,23,24,25)
InChIKeyYYHOIAIPESAVSO-UHFFFAOYSA-N
XLogP4.81
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 20997571
4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 7718759
4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 15630605
4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 166642744
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
2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile
CID 38997890
4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile
CID 7747037
2,5-dimethoxy-N-(4-methylphenyl)aniline
CID 171920056
4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
CID 155927947
N-(2,5-dimethoxyphenyl)-3,7-dimethylquinolin-2-amine
CID 872106
2-(2,5-dimethoxyanilino)pyridine-3-carbonitrile
CID 24691895

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 20997615) is 4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is COc1ccc(OC)c(Nc2nc(SC)nc(-c3ccc(C)cc3)c2C#N)c1.
What is the InChIKey of 4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is YYHOIAIPESAVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-5-7-14(8-6-13)19-16(12-22)20(25-21(24-19)28-4)23-17-11-15(26-2)9-10-18(17)27-3/h5-11H,1-4H3,(H,23,24,25).
What are the key properties of 4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 392.48 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 20997615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).