1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea

C26H35N7O4S — CID 142534830

About 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea

1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea (PubChem CID 142534830) has the molecular formula C26H35N7O4S and a molecular weight of 541.68 g/mol. Its IUPAC name is 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea
• PubChem CID: 142534830
• Molecular Formula: C26H35N7O4S
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.25
• IUPAC Name: 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea
• SMILES: CNC(=O)NCCCOc1ccc(Nc2ncc(C)c(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)cc1
• InChI: InChI=1S/C26H35N7O4S/c1-18-17-29-24(31-19-10-12-21(13-11-19)37-15-7-14-28-25(34)27-5)32-23(18)30-20-8-6-9-22(16-20)38(35,36)33-26(2,3)4/h6,8-13,16-17,33H,7,14-15H2,1-5H3,(H2,27,28,34)(H2,29,30,31,32)
• InChIKey: BXOFPWUPIFKWNJ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 146.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea?

The IUPAC name of 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea (CID 142534830) is 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea.

What is the SMILES notation for 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea?

The canonical SMILES for 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea is CNC(=O)NCCCOc1ccc(Nc2ncc(C)c(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)cc1.

What is the InChIKey of 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea?

The InChIKey is BXOFPWUPIFKWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O4S/c1-18-17-29-24(31-19-10-12-21(13-11-19)37-15-7-14-28-25(34)27-5)32-23(18)30-20-8-6-9-22(16-20)38(35,36)33-26(2,3)4/h6,8-13,16-17,33H,7,14-15H2,1-5H3,(H2,27,28,34)(H2,29,30,31,32).

What are the key properties of 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea?

1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea has a molecular weight of 541.68 g/mol, XLogP of 4.05, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea is sourced from PubChem (CID 142534830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).