[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C23H23FN6O3 — CID 42921230

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 42921230) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 42921230
• Molecular Formula: C23H23FN6O3
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.18
• IUPAC Name: [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: Cc1cccc(N2CC(C(=O)OCc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2=O)c1C
• InChI: InChI=1S/C23H23FN6O3/c1-13-4-3-5-18(14(13)2)30-11-15(10-20(30)31)21(32)33-12-19-27-22(25)29-23(28-19)26-17-8-6-16(24)7-9-17/h3-9,15H,10-12H2,1-2H3,(H3,25,26,27,28,29)
• InChIKey: ZABCEUJSNDSQKY-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 42921230) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(N2CC(C(=O)OCc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2=O)c1C.

What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is ZABCEUJSNDSQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-13-4-3-5-18(14(13)2)30-11-15(10-20(30)31)21(32)33-12-19-27-22(25)29-23(28-19)26-17-8-6-16(24)7-9-17/h3-9,15H,10-12H2,1-2H3,(H3,25,26,27,28,29).

What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 42921230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).