2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide

C21H23ClN6O4S — CID 68873994

IUPAC2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(Nc2nc(Nc3ccc(C)c(S(N)(=O)=O)c3)ncc2C)cc1Cl
InChIInChI=1S/C21H23ClN6O4S/c1-12-4-5-15(9-18(12)33(23,30)31)27-21-25-10-13(2)20(28-21)26-14-6-7-17(16(22)8-14)32-11-19(29)24-3/h4-10H,11H2,1-3H3,(H,24,29)(H2,23,30,31)(H2,25,26,27,28)
InChIKeyIQEVGBCZQXHLEN-UHFFFAOYSA-N
MW490.97 g/mol
LogP3.01
Rot. Bonds8

About 2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide

2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 68873994) has the molecular formula C21H23ClN6O4S and a molecular weight of 490.97 g/mol. Its IUPAC name is 2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide
PubChem CID68873994
Molecular FormulaC21H23ClN6O4S
Molecular Weight490.97 g/mol
Exact Mass490.12
IUPAC Name2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(Nc2nc(Nc3ccc(C)c(S(N)(=O)=O)c3)ncc2C)cc1Cl
InChIInChI=1S/C21H23ClN6O4S/c1-12-4-5-15(9-18(12)33(23,30)31)27-21-25-10-13(2)20(28-21)26-14-6-7-17(16(22)8-14)32-11-19(29)24-3/h4-10H,11H2,1-3H3,(H,24,29)(H2,23,30,31)(H2,25,26,27,28)
InChIKeyIQEVGBCZQXHLEN-UHFFFAOYSA-N
XLogP3.01
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
CID 68871302
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 25070977
2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
CID 68872282
2-(2,3-dichloro-4-sulfamoylphenoxy)-N-methylacetamide
CID 82911048
2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
CID 68871284
4-N-(3-chloro-4-methoxyphenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80762990
5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 58891290
2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743767
2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047012
5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68872687
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide (CID 68873994) is 2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(Nc2nc(Nc3ccc(C)c(S(N)(=O)=O)c3)ncc2C)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide?
The InChIKey is IQEVGBCZQXHLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O4S/c1-12-4-5-15(9-18(12)33(23,30)31)27-21-25-10-13(2)20(28-21)26-14-6-7-17(16(22)8-14)32-11-19(29)24-3/h4-10H,11H2,1-3H3,(H,24,29)(H2,23,30,31)(H2,25,26,27,28).
What are the key properties of 2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide?
2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 490.97 g/mol, XLogP of 3.01, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 68873994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).