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

C21H26N6O2S — CID 19145292

IUPAC4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Nc3cccc(C)c3)c2N)cc1
InChIInChI=1S/C21H26N6O2S/c1-4-27(5-2)30(28,29)18-11-9-16(10-12-18)25-20-19(22)21(24-14-23-20)26-17-8-6-7-15(3)13-17/h6-14H,4-5,22H2,1-3H3,(H2,23,24,25,26)
InChIKeyBEDNUHNNFJHACB-UHFFFAOYSA-N
MW426.55 g/mol
LogP3.88
Rot. Bonds8

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

4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 19145292) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID19145292
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Nc3cccc(C)c3)c2N)cc1
InChIInChI=1S/C21H26N6O2S/c1-4-27(5-2)30(28,29)18-11-9-16(10-12-18)25-20-19(22)21(24-14-23-20)26-17-8-6-7-15(3)13-17/h6-14H,4-5,22H2,1-3H3,(H2,23,24,25,26)
InChIKeyBEDNUHNNFJHACB-UHFFFAOYSA-N
XLogP3.88
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19145358
4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22546622
4-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145290
4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22540736
4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145279
4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19142378
4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145319
4-[[5-amino-6-(2-methoxyphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145392
6-N-(4-chlorophenyl)-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148236
4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19138203
4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145397
4-N-(3,4-dimethylphenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546235

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (CID 19145292) is 4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Nc3cccc(C)c3)c2N)cc1.
What is the InChIKey of 4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is BEDNUHNNFJHACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-4-27(5-2)30(28,29)18-11-9-16(10-12-18)25-20-19(22)21(24-14-23-20)26-17-8-6-7-15(3)13-17/h6-14H,4-5,22H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 426.55 g/mol, XLogP of 3.88, 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-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 19145292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).