4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid

C19H19N5O4S2 — CID 67325426

IUPAC4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid
SMILESCNS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)c1
InChIInChI=1S/C19H19N5O4S2/c1-20-30(27,28)14-7-8-16(29-2)15(9-14)24-18-10-17(21-11-22-18)23-13-5-3-12(4-6-13)19(25)26/h3-11,20H,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyHJNKOSNGIFVOOP-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.29
Rot. Bonds8

About 4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid

4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 67325426) has the molecular formula C19H19N5O4S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID67325426
Molecular FormulaC19H19N5O4S2
Molecular Weight445.53 g/mol
Exact Mass445.09
IUPAC Name4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid
SMILESCNS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)c1
InChIInChI=1S/C19H19N5O4S2/c1-20-30(27,28)14-7-8-16(29-2)15(9-14)24-18-10-17(21-11-22-18)23-13-5-3-12(4-6-13)19(25)26/h3-11,20H,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyHJNKOSNGIFVOOP-UHFFFAOYSA-N
XLogP3.29
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid (CID 67325426) is 4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid is CNS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)c1.
What is the InChIKey of 4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is HJNKOSNGIFVOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S2/c1-20-30(27,28)14-7-8-16(29-2)15(9-14)24-18-10-17(21-11-22-18)23-13-5-3-12(4-6-13)19(25)26/h3-11,20H,1-2H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid?
4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 445.53 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 67325426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).