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

C30H32BrN5O7S2 — CID 3743537

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

2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 3743537) has the molecular formula C30H32BrN5O7S2 and a molecular weight of 718.65 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-methylphenyl)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-methylphenyl)acetamide
• PubChem CID: 3743537
• Molecular Formula: C30H32BrN5O7S2
• Molecular Weight: 718.65 g/mol
• Exact Mass: 717.09
• IUPAC Name: 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)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(C)cc1
• InChI: InChI=1S/C30H32BrN5O7S2/c1-7-42-19-13-16(12-18(31)24(19)43-14-20(37)32-17-10-8-15(2)9-11-17)21(22-25(38)33(3)29(44)34(4)26(22)39)23-27(40)35(5)30(45)36(6)28(23)41/h8-13,21,38,40H,7,14H2,1-6H3,(H,32,37)
• InChIKey: DRNPUVHBUSWQDF-UHFFFAOYSA-N
• XLogP: 4.30
• 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	718.65
LogP ≤ 5	4.30
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-methylphenyl)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-methylphenyl)acetamide (CID 3743537) is 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)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-methylphenyl)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-methylphenyl)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(C)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-methylphenyl)acetamide?

The InChIKey is DRNPUVHBUSWQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN5O7S2/c1-7-42-19-13-16(12-18(31)24(19)43-14-20(37)32-17-10-8-15(2)9-11-17)21(22-25(38)33(3)29(44)34(4)26(22)39)23-27(40)35(5)30(45)36(6)28(23)41/h8-13,21,38,40H,7,14H2,1-6H3,(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-methylphenyl)acetamide?

2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 718.65 g/mol, XLogP of 4.30, 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-methylphenyl)acetamide is sourced from PubChem (CID 3743537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).