4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C20H23N5O2S — CID 112862444

IUPAC4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1cccc(Nc2cc(NCCc3ccc(S(N)(=O)=O)cc3)ncn2)c1C
InChIInChI=1S/C20H23N5O2S/c1-14-4-3-5-18(15(14)2)25-20-12-19(23-13-24-20)22-11-10-16-6-8-17(9-7-16)28(21,26)27/h3-9,12-13H,10-11H2,1-2H3,(H2,21,26,27)(H2,22,23,24,25)
InChIKeyZSVKRMGSXRTMRI-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.14
Rot. Bonds7

About 4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 112862444) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID112862444
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1cccc(Nc2cc(NCCc3ccc(S(N)(=O)=O)cc3)ncn2)c1C
InChIInChI=1S/C20H23N5O2S/c1-14-4-3-5-18(15(14)2)25-20-12-19(23-13-24-20)22-11-10-16-6-8-17(9-7-16)28(21,26)27/h3-9,12-13H,10-11H2,1-2H3,(H2,21,26,27)(H2,22,23,24,25)
InChIKeyZSVKRMGSXRTMRI-UHFFFAOYSA-N
XLogP3.14
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[[6-(2-phenylethylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112861041
4-[2-[[6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112859175
4-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112855301
4-[2-[(6-bromopyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 106194569
4-N-(2,3-dimethylphenyl)-6-N-pentylpyrimidine-4,6-diamine
CID 112864108
4-[2-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112860886
4-[2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 112856046
6-(2,3-dimethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350580
4-N-(2,5-dimethylphenyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112861082
4-[2-[[6-(tert-butylamino)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112874870
N-[2-(dimethylamino)ethyl]-6-[2-(4-sulfamoylphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109344268
4-N-(2-methylphenyl)-6-N-propylpyrimidine-4,6-diamine
CID 80755281

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 112862444) is 4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is Cc1cccc(Nc2cc(NCCc3ccc(S(N)(=O)=O)cc3)ncn2)c1C.
What is the InChIKey of 4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is ZSVKRMGSXRTMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-14-4-3-5-18(15(14)2)25-20-12-19(23-13-24-20)22-11-10-16-6-8-17(9-7-16)28(21,26)27/h3-9,12-13H,10-11H2,1-2H3,(H2,21,26,27)(H2,22,23,24,25).
What are the key properties of 4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 397.50 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 112862444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).