2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide

C29H29BrFN5O7S2 — CID 126076197

About 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126076197) has the molecular formula C29H29BrFN5O7S2 and a molecular weight of 722.61 g/mol. Its IUPAC name is 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126076197
• Molecular Formula: C29H29BrFN5O7S2
• Molecular Weight: 722.61 g/mol
• Exact Mass: 721.07
• IUPAC Name: 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C29H29BrFN5O7S2/c1-6-42-18-12-14(11-17(30)23(18)43-13-19(37)32-16-9-7-15(31)8-10-16)20(21-24(38)33(2)28(44)34(3)25(21)39)22-26(40)35(4)29(45)36(5)27(22)41/h7-12,20,38,40H,6,13H2,1-5H3,(H,32,37)
• InChIKey: WWTVDGNVBGKNLY-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 141.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.61
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126076197) is 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is WWTVDGNVBGKNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrFN5O7S2/c1-6-42-18-12-14(11-17(30)23(18)43-13-19(37)32-16-9-7-15(31)8-10-16)20(21-24(38)33(2)28(44)34(3)25(21)39)22-26(40)35(4)29(45)36(5)27(22)41/h7-12,20,38,40H,6,13H2,1-5H3,(H,32,37).

What are the key properties of 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?

2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 722.61 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126076197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).