4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

C21H25ClN6O2S — CID 22546622

IUPAC4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Nc3ccc(C)c(Cl)c3)c2N)cc1
InChIInChI=1S/C21H25ClN6O2S/c1-4-28(5-2)31(29,30)17-10-8-15(9-11-17)26-20-19(23)21(25-13-24-20)27-16-7-6-14(3)18(22)12-16/h6-13H,4-5,23H2,1-3H3,(H2,24,25,26,27)
InChIKeyHJPIBIYGDQXGFY-UHFFFAOYSA-N
MW460.99 g/mol
LogP4.54
Rot. Bonds8

About 4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 22546622) has the molecular formula C21H25ClN6O2S and a molecular weight of 460.99 g/mol. Its IUPAC name is 4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID22546622
Molecular FormulaC21H25ClN6O2S
Molecular Weight460.99 g/mol
Exact Mass460.14
IUPAC Name4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Nc3ccc(C)c(Cl)c3)c2N)cc1
InChIInChI=1S/C21H25ClN6O2S/c1-4-28(5-2)31(29,30)17-10-8-15(9-11-17)26-20-19(23)21(25-13-24-20)27-16-7-6-14(3)18(22)12-16/h6-13H,4-5,23H2,1-3H3,(H2,24,25,26,27)
InChIKeyHJPIBIYGDQXGFY-UHFFFAOYSA-N
XLogP4.54
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide with MolForge

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Related Compounds

4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145279
4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145292
4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19142378
4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22540736
ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19145358
4-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145290
4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145329
6-N-(3-chloro-4-methylphenyl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544026
4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19138203
4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145319
4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145397
4-[[5-amino-6-(2-methoxyphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145392

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (CID 22546622) is 4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Nc3ccc(C)c(Cl)c3)c2N)cc1.
What is the InChIKey of 4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is HJPIBIYGDQXGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2S/c1-4-28(5-2)31(29,30)17-10-8-15(9-11-17)26-20-19(23)21(25-13-24-20)27-16-7-6-14(3)18(22)12-16/h6-13H,4-5,23H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 460.99 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 22546622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).