methyl 2-[[4-[[4-(ethylsulfamoyl)phenyl]methylamino]-6-methoxypyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid

C22H25F3N6O7S2 — CID 175123381

About methyl 2-[[4-[[4-(ethylsulfamoyl)phenyl]methylamino]-6-methoxypyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid

methyl 2-[[4-[[4-(ethylsulfamoyl)phenyl]methylamino]-6-methoxypyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 175123381) has the molecular formula C22H25F3N6O7S2 and a molecular weight of 606.61 g/mol. Its IUPAC name is methyl 2-[[4-[[4-(ethylsulfamoyl)phenyl]methylamino]-6-methoxypyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 2-[[4-[[4-(ethylsulfamoyl)phenyl]methylamino]-6-methoxypyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 175123381
• Molecular Formula: C22H25F3N6O7S2
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.12
• IUPAC Name: methyl 2-[[4-[[4-(ethylsulfamoyl)phenyl]methylamino]-6-methoxypyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCNS(=O)(=O)c1ccc(CNc2cc(OC)nc(Nc3nc(C)c(C(=O)OC)s3)n2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24N6O5S2.C2HF3O2/c1-5-22-33(28,29)14-8-6-13(7-9-14)11-21-15-10-16(30-3)25-19(24-15)26-20-23-12(2)17(32-20)18(27)31-4;3-2(4,5)1(6)7/h6-10,22H,5,11H2,1-4H3,(H2,21,23,24,25,26);(H,6,7)
• InChIKey: MEJVXSRLOWRROS-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 181.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[4-(ethylsulfamoyl)phenyl]methylamino]-6-methoxypyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 2-[[4-[[4-(ethylsulfamoyl)phenyl]methylamino]-6-methoxypyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 175123381) is methyl 2-[[4-[[4-(ethylsulfamoyl)phenyl]methylamino]-6-methoxypyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 2-[[4-[[4-(ethylsulfamoyl)phenyl]methylamino]-6-methoxypyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 2-[[4-[[4-(ethylsulfamoyl)phenyl]methylamino]-6-methoxypyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid is CCNS(=O)(=O)c1ccc(CNc2cc(OC)nc(Nc3nc(C)c(C(=O)OC)s3)n2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 2-[[4-[[4-(ethylsulfamoyl)phenyl]methylamino]-6-methoxypyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is MEJVXSRLOWRROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O5S2.C2HF3O2/c1-5-22-33(28,29)14-8-6-13(7-9-14)11-21-15-10-16(30-3)25-19(24-15)26-20-23-12(2)17(32-20)18(27)31-4;3-2(4,5)1(6)7/h6-10,22H,5,11H2,1-4H3,(H2,21,23,24,25,26);(H,6,7).

What are the key properties of methyl 2-[[4-[[4-(ethylsulfamoyl)phenyl]methylamino]-6-methoxypyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?

methyl 2-[[4-[[4-(ethylsulfamoyl)phenyl]methylamino]-6-methoxypyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 606.61 g/mol, XLogP of 3.32, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[4-(ethylsulfamoyl)phenyl]methylamino]-6-methoxypyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175123381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).