4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide

C31H33N5O6S — CID 10282269

About 4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 10282269) has the molecular formula C31H33N5O6S and a molecular weight of 603.70 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
• PubChem CID: 10282269
• Molecular Formula: C31H33N5O6S
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.22
• IUPAC Name: 4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
• SMILES: COc1cc(OC)nc(OCC#CCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)cc2)n1
• InChI: InChI=1S/C31H33N5O6S/c1-21-9-11-22(12-10-21)27-28(36-43(37,38)24-15-13-23(14-16-24)31(2,3)4)32-20-33-29(27)41-17-7-8-18-42-30-34-25(39-5)19-26(35-30)40-6/h9-16,19-20H,17-18H2,1-6H3,(H,32,33,36)
• InChIKey: ZLKHXZZXCMQQGH-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 134.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide (CID 10282269) is 4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide is COc1cc(OC)nc(OCC#CCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)cc2)n1.

What is the InChIKey of 4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?

The InChIKey is ZLKHXZZXCMQQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O6S/c1-21-9-11-22(12-10-21)27-28(36-43(37,38)24-15-13-23(14-16-24)31(2,3)4)32-20-33-29(27)41-17-7-8-18-42-30-34-25(39-5)19-26(35-30)40-6/h9-16,19-20H,17-18H2,1-6H3,(H,32,33,36).

What are the key properties of 4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?

4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 603.70 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10282269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).