5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

C27H26BrFN4O6S2 — CID 126079848

About 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 126079848) has the molecular formula C27H26BrFN4O6S2 and a molecular weight of 665.56 g/mol. Its IUPAC name is 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 126079848
• Molecular Formula: C27H26BrFN4O6S2
• Molecular Weight: 665.56 g/mol
• Exact Mass: 664.05
• IUPAC Name: 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
• SMILES: COc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C27H26BrFN4O6S2/c1-30-22(34)19(23(35)31(2)26(30)40)18(20-24(36)32(3)27(41)33(4)25(20)37)14-10-15(28)21(17(11-14)38-5)39-12-13-8-6-7-9-16(13)29/h6-11,18,34,36H,12H2,1-5H3
• InChIKey: NMEASUVVIBEQDE-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 112.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.56
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 126079848) is 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is COc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccccc1F.

What is the InChIKey of 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?

The InChIKey is NMEASUVVIBEQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrFN4O6S2/c1-30-22(34)19(23(35)31(2)26(30)40)18(20-24(36)32(3)27(41)33(4)25(20)37)14-10-15(28)21(17(11-14)38-5)39-12-13-8-6-7-9-16(13)29/h6-11,18,34,36H,12H2,1-5H3.

What are the key properties of 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?

5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 665.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 126079848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).