1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea

C22H19IN6O2S — CID 88948723

About 1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea

1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea (PubChem CID 88948723) has the molecular formula C22H19IN6O2S and a molecular weight of 558.41 g/mol. Its IUPAC name is 1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea
• PubChem CID: 88948723
• Molecular Formula: C22H19IN6O2S
• Molecular Weight: 558.41 g/mol
• Exact Mass: 558.03
• IUPAC Name: 1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea
• SMILES: CCNc1nc(-c2ccncn2)c(-c2cccc(N(O)C(=O)Nc3ccc(I)cc3)c2)s1
• InChI: InChI=1S/C22H19IN6O2S/c1-2-25-21-28-19(18-10-11-24-13-26-18)20(32-21)14-4-3-5-17(12-14)29(31)22(30)27-16-8-6-15(23)7-9-16/h3-13,31H,2H2,1H3,(H,25,28)(H,27,30)
• InChIKey: SHCFRMKQWUUVIU-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.41
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea?

The IUPAC name of 1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea (CID 88948723) is 1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea.

What is the SMILES notation for 1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea?

The canonical SMILES for 1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea is CCNc1nc(-c2ccncn2)c(-c2cccc(N(O)C(=O)Nc3ccc(I)cc3)c2)s1.

What is the InChIKey of 1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea?

The InChIKey is SHCFRMKQWUUVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN6O2S/c1-2-25-21-28-19(18-10-11-24-13-26-18)20(32-21)14-4-3-5-17(12-14)29(31)22(30)27-16-8-6-15(23)7-9-16/h3-13,31H,2H2,1H3,(H,25,28)(H,27,30).

What are the key properties of 1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea?

1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea has a molecular weight of 558.41 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea is sourced from PubChem (CID 88948723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).