3-[3-[[5-ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C26H30N6O4S — CID 162372202

About 3-[3-[[5-ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

3-[3-[[5-ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 162372202) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is 3-[3-[[5-ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[5-ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
• PubChem CID: 162372202
• Molecular Formula: C26H30N6O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.20
• IUPAC Name: 3-[3-[[5-ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
• SMILES: CCOC(=O)c1cnc(Nc2ccccc2-c2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
• InChI: InChI=1S/C26H30N6O4S/c1-2-36-24(35)20-17-30-25(31-21-12-7-6-11-19(21)18-9-4-3-5-10-18)32-23(20)27-14-8-15-28-26(37)29-16-13-22(33)34/h3-7,9-12,17H,2,8,13-16H2,1H3,(H,33,34)(H2,28,29,37)(H2,27,30,31,32)
• InChIKey: FJLPQHJEFXTDEY-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 137.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	3.80
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-[[5-ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?

The IUPAC name of 3-[3-[[5-ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 162372202) is 3-[3-[[5-ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

What is the SMILES notation for 3-[3-[[5-ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?

The canonical SMILES for 3-[3-[[5-ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is CCOC(=O)c1cnc(Nc2ccccc2-c2ccccc2)nc1NCCCNC(=S)NCCC(=O)O.

What is the InChIKey of 3-[3-[[5-ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?

The InChIKey is FJLPQHJEFXTDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-2-36-24(35)20-17-30-25(31-21-12-7-6-11-19(21)18-9-4-3-5-10-18)32-23(20)27-14-8-15-28-26(37)29-16-13-22(33)34/h3-7,9-12,17H,2,8,13-16H2,1H3,(H,33,34)(H2,28,29,37)(H2,27,30,31,32).

What are the key properties of 3-[3-[[5-ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?

3-[3-[[5-ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 522.63 g/mol, XLogP of 3.80, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 162372202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).