5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

C26H23Br2ClN4O5S2 — CID 126079806

About 5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 126079806) has the molecular formula C26H23Br2ClN4O5S2 and a molecular weight of 730.89 g/mol. Its IUPAC name is 5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-(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-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 126079806
• Molecular Formula: C26H23Br2ClN4O5S2
• Molecular Weight: 730.89 g/mol
• Exact Mass: 727.92
• IUPAC Name: 5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
• SMILES: Cn1c(O)c(C(c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S
• InChI: InChI=1S/C26H23Br2ClN4O5S2/c1-30-21(34)18(22(35)31(2)25(30)39)17(19-23(36)32(3)26(40)33(4)24(19)37)13-9-14(27)20(15(28)10-13)38-11-12-7-5-6-8-16(12)29/h5-10,17,34,36H,11H2,1-4H3
• InChIKey: YUGLLZPLWVFSPY-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 103.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.89
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-(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-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 126079806) is 5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-(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-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-(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-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(C(c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S.

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

The InChIKey is YUGLLZPLWVFSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Br2ClN4O5S2/c1-30-21(34)18(22(35)31(2)25(30)39)17(19-23(36)32(3)26(40)33(4)24(19)37)13-9-14(27)20(15(28)10-13)38-11-12-7-5-6-8-16(12)29/h5-10,17,34,36H,11H2,1-4H3.

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

5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-(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 730.89 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-(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 126079806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).