3-[3-[[2-(2-bromo-3-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C21H27BrN6O4S — CID 162372201

About 3-[3-[[2-(2-bromo-3-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

3-[3-[[2-(2-bromo-3-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 162372201) has the molecular formula C21H27BrN6O4S and a molecular weight of 539.46 g/mol. Its IUPAC name is 3-[3-[[2-(2-bromo-3-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-(2-bromo-3-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
• PubChem CID: 162372201
• Molecular Formula: C21H27BrN6O4S
• Molecular Weight: 539.46 g/mol
• Exact Mass: 538.10
• IUPAC Name: 3-[3-[[2-(2-bromo-3-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
• SMILES: CCOC(=O)c1cnc(Nc2cccc(C)c2Br)nc1NCCCNC(=S)NCCC(=O)O
• InChI: InChI=1S/C21H27BrN6O4S/c1-3-32-19(31)14-12-26-20(27-15-7-4-6-13(2)17(15)22)28-18(14)23-9-5-10-24-21(33)25-11-8-16(29)30/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,29,30)(H2,24,25,33)(H2,23,26,27,28)
• InChIKey: QBZFYCNQSUHCSW-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 137.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(2-bromo-3-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?

The IUPAC name of 3-[3-[[2-(2-bromo-3-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 162372201) is 3-[3-[[2-(2-bromo-3-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

What is the SMILES notation for 3-[3-[[2-(2-bromo-3-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?

The canonical SMILES for 3-[3-[[2-(2-bromo-3-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is CCOC(=O)c1cnc(Nc2cccc(C)c2Br)nc1NCCCNC(=S)NCCC(=O)O.

What is the InChIKey of 3-[3-[[2-(2-bromo-3-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?

The InChIKey is QBZFYCNQSUHCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN6O4S/c1-3-32-19(31)14-12-26-20(27-15-7-4-6-13(2)17(15)22)28-18(14)23-9-5-10-24-21(33)25-11-8-16(29)30/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,29,30)(H2,24,25,33)(H2,23,26,27,28).

What are the key properties of 3-[3-[[2-(2-bromo-3-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?

3-[3-[[2-(2-bromo-3-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 539.46 g/mol, XLogP of 3.21, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-(2-bromo-3-methylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 162372201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).