4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

C20H22Cl2N6O2S — CID 19145279

IUPAC4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Nc3cc(Cl)ccc3Cl)c2N)cc1
InChIInChI=1S/C20H22Cl2N6O2S/c1-3-28(4-2)31(29,30)15-8-6-14(7-9-15)26-19-18(23)20(25-12-24-19)27-17-11-13(21)5-10-16(17)22/h5-12H,3-4,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyKWQXQTDAJBAYEL-UHFFFAOYSA-N
MW481.41 g/mol
LogP4.88
Rot. Bonds8

About 4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 19145279) has the molecular formula C20H22Cl2N6O2S and a molecular weight of 481.41 g/mol. Its IUPAC name is 4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID19145279
Molecular FormulaC20H22Cl2N6O2S
Molecular Weight481.41 g/mol
Exact Mass480.09
IUPAC Name4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Nc3cc(Cl)ccc3Cl)c2N)cc1
InChIInChI=1S/C20H22Cl2N6O2S/c1-3-28(4-2)31(29,30)15-8-6-14(7-9-15)26-19-18(23)20(25-12-24-19)27-17-11-13(21)5-10-16(17)22/h5-12H,3-4,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyKWQXQTDAJBAYEL-UHFFFAOYSA-N
XLogP4.88
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide with MolForge

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Related Compounds

4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22546622
4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145329
4-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145290
4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145292
4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22540736
4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19142378
4-[[5-amino-6-(2-methoxyphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145392
4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145323
4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19138203
ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19145358
4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145319
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-diethylbenzenesulfonamide
CID 135568319

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (CID 19145279) is 4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Nc3cc(Cl)ccc3Cl)c2N)cc1.
What is the InChIKey of 4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is KWQXQTDAJBAYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N6O2S/c1-3-28(4-2)31(29,30)15-8-6-14(7-9-15)26-19-18(23)20(25-12-24-19)27-17-11-13(21)5-10-16(17)22/h5-12H,3-4,23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 481.41 g/mol, XLogP of 4.88, 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-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 19145279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).