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

C22H27N5O3S — CID 22540736

IUPAC4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Oc3cc(C)cc(C)c3)c2N)cc1
InChIInChI=1S/C22H27N5O3S/c1-5-27(6-2)31(28,29)19-9-7-17(8-10-19)26-21-20(23)22(25-14-24-21)30-18-12-15(3)11-16(4)13-18/h7-14H,5-6,23H2,1-4H3,(H,24,25,26)
InChIKeyUGFFFMKEJWMJBR-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.24
Rot. Bonds8

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

4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 22540736) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID22540736
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Oc3cc(C)cc(C)c3)c2N)cc1
InChIInChI=1S/C22H27N5O3S/c1-5-27(6-2)31(28,29)19-9-7-17(8-10-19)26-21-20(23)22(25-14-24-21)30-18-12-15(3)11-16(4)13-18/h7-14H,5-6,23H2,1-4H3,(H,24,25,26)
InChIKeyUGFFFMKEJWMJBR-UHFFFAOYSA-N
XLogP4.24
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-amino-6-(2-methoxyphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145392
4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145292
4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22546622
4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145279
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-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19142378
N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527910
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 22540745
6-(3,5-dimethylphenoxy)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5-diamine
CID 22540722
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (CID 22540736) is 4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(Oc3cc(C)cc(C)c3)c2N)cc1.
What is the InChIKey of 4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is UGFFFMKEJWMJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-5-27(6-2)31(28,29)19-9-7-17(8-10-19)26-21-20(23)22(25-14-24-21)30-18-12-15(3)11-16(4)13-18/h7-14H,5-6,23H2,1-4H3,(H,24,25,26).
What are the key properties of 4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 441.56 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 22540736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).