2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid

C21H20FN5O5S — CID 140546195

IUPAC2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid
SMILESCNC(=O)c1ccc(F)c(Nc2ncc(C(=O)O)c(Nc3ccccc3CS(C)(=O)=O)n2)c1
InChIInChI=1S/C21H20FN5O5S/c1-23-19(28)12-7-8-15(22)17(9-12)26-21-24-10-14(20(29)30)18(27-21)25-16-6-4-3-5-13(16)11-33(2,31)32/h3-10H,11H2,1-2H3,(H,23,28)(H,29,30)(H2,24,25,26,27)
InChIKeyJPABSALHFJRWHR-UHFFFAOYSA-N
MW473.49 g/mol
LogP2.71
Rot. Bonds8

About 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid

2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid (PubChem CID 140546195) has the molecular formula C21H20FN5O5S and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid
PubChem CID140546195
Molecular FormulaC21H20FN5O5S
Molecular Weight473.49 g/mol
Exact Mass473.12
IUPAC Name2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid
SMILESCNC(=O)c1ccc(F)c(Nc2ncc(C(=O)O)c(Nc3ccccc3CS(C)(=O)=O)n2)c1
InChIInChI=1S/C21H20FN5O5S/c1-23-19(28)12-7-8-15(22)17(9-12)26-21-24-10-14(20(29)30)18(27-21)25-16-6-4-3-5-13(16)11-33(2,31)32/h3-10H,11H2,1-2H3,(H,23,28)(H,29,30)(H2,24,25,26,27)
InChIKeyJPABSALHFJRWHR-UHFFFAOYSA-N
XLogP2.71
TPSA150.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide
CID 68533885
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
CID 46946401
2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide
CID 68533950
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide
CID 46946396
3-[[5-chloro-4-[3-fluoro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N-ethyl-4-fluorobenzamide
CID 46947589
5-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2,4-difluoro-N-methylbenzamide
CID 46947397
2-(2-fluoro-5-phenylanilino)-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 59145747
N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 160967835
2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid
CID 44526693
N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide
CID 58236358
N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
CID 158127464

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid (CID 140546195) is 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid is CNC(=O)c1ccc(F)c(Nc2ncc(C(=O)O)c(Nc3ccccc3CS(C)(=O)=O)n2)c1.
What is the InChIKey of 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid?
The InChIKey is JPABSALHFJRWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O5S/c1-23-19(28)12-7-8-15(22)17(9-12)26-21-24-10-14(20(29)30)18(27-21)25-16-6-4-3-5-13(16)11-33(2,31)32/h3-10H,11H2,1-2H3,(H,23,28)(H,29,30)(H2,24,25,26,27).
What are the key properties of 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid?
2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid has a molecular weight of 473.49 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 140546195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).