3-[3-[[5-iodo-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C19H24IN5O2S — CID 164614243

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

3-[3-[[5-iodo-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 164614243) has the molecular formula C19H24IN5O2S and a molecular weight of 513.41 g/mol. Its IUPAC name is 3-[3-[[5-iodo-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[5-iodo-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
• PubChem CID: 164614243
• Molecular Formula: C19H24IN5O2S
• Molecular Weight: 513.41 g/mol
• Exact Mass: 513.07
• IUPAC Name: 3-[3-[[5-iodo-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
• SMILES: O=C(O)CCNC(=S)NCCCNc1nc(CCc2ccccc2)ncc1I
• InChI: InChI=1S/C19H24IN5O2S/c20-15-13-24-16(8-7-14-5-2-1-3-6-14)25-18(15)21-10-4-11-22-19(28)23-12-9-17(26)27/h1-3,5-6,13H,4,7-12H2,(H,26,27)(H,21,24,25)(H2,22,23,28)
• InChIKey: SSDOGBXCEHCYEA-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 99.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.41
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-iodo-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?

The IUPAC name of 3-[3-[[5-iodo-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 164614243) is 3-[3-[[5-iodo-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

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

The canonical SMILES for 3-[3-[[5-iodo-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is O=C(O)CCNC(=S)NCCCNc1nc(CCc2ccccc2)ncc1I.

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

The InChIKey is SSDOGBXCEHCYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24IN5O2S/c20-15-13-24-16(8-7-14-5-2-1-3-6-14)25-18(15)21-10-4-11-22-19(28)23-12-9-17(26)27/h1-3,5-6,13H,4,7-12H2,(H,26,27)(H,21,24,25)(H2,22,23,28).

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

3-[3-[[5-iodo-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 513.41 g/mol, XLogP of 2.61, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-iodo-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 164614243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).