2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid

C22H25N5O4S — CID 122620241

IUPAC2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid
SMILESCC(C)CCNS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C22H25N5O4S/c1-15(2)11-14-24-32(30,31)17-9-7-16(8-10-17)25-22-23-13-12-20(27-22)26-19-6-4-3-5-18(19)21(28)29/h3-10,12-13,15,24H,11,14H2,1-2H3,(H,28,29)(H2,23,25,26,27)
InChIKeyZWUAXBNOZZIWOY-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.99
Rot. Bonds10

About 2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid

2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 122620241) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID122620241
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid
SMILESCC(C)CCNS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C22H25N5O4S/c1-15(2)11-14-24-32(30,31)17-9-7-16(8-10-17)25-22-23-13-12-20(27-22)26-19-6-4-3-5-18(19)21(28)29/h3-10,12-13,15,24H,11,14H2,1-2H3,(H,28,29)(H2,23,25,26,27)
InChIKeyZWUAXBNOZZIWOY-UHFFFAOYSA-N
XLogP3.99
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194766
2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 71501712
2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702147
4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193825
2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 171988640
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
propan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate
CID 166726033
2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 91900818
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902600
4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 56587964

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid (CID 122620241) is 2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid is CC(C)CCNS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1.
What is the InChIKey of 2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is ZWUAXBNOZZIWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-15(2)11-14-24-32(30,31)17-9-7-16(8-10-17)25-22-23-13-12-20(27-22)26-19-6-4-3-5-18(19)21(28)29/h3-10,12-13,15,24H,11,14H2,1-2H3,(H,28,29)(H2,23,25,26,27).
What are the key properties of 2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid?
2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 455.54 g/mol, XLogP of 3.99, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 122620241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).