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

C27H27ClN4O6S2 — CID 126113065

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

5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 126113065) has the molecular formula C27H27ClN4O6S2 and a molecular weight of 603.12 g/mol. Its IUPAC name is 5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(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-chloro-5-methoxy-4-phenylmethoxyphenyl)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 126113065
• Molecular Formula: C27H27ClN4O6S2
• Molecular Weight: 603.12 g/mol
• Exact Mass: 602.11
• IUPAC Name: 5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(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(Cl)c1OCc1ccccc1
• InChI: InChI=1S/C27H27ClN4O6S2/c1-29-22(33)19(23(34)30(2)26(29)39)18(20-24(35)31(3)27(40)32(4)25(20)36)15-11-16(28)21(17(12-15)37-5)38-13-14-9-7-6-8-10-14/h6-12,18,33,35H,13H2,1-5H3
• InChIKey: UBGLMPFYBNNKEJ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 112.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.12
LogP ≤ 5	4.05
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-chloro-5-methoxy-4-phenylmethoxyphenyl)-(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-chloro-5-methoxy-4-phenylmethoxyphenyl)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 126113065) is 5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(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-chloro-5-methoxy-4-phenylmethoxyphenyl)-(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-chloro-5-methoxy-4-phenylmethoxyphenyl)-(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(Cl)c1OCc1ccccc1.

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

The InChIKey is UBGLMPFYBNNKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O6S2/c1-29-22(33)19(23(34)30(2)26(29)39)18(20-24(35)31(3)27(40)32(4)25(20)36)15-11-16(28)21(17(12-15)37-5)38-13-14-9-7-6-8-10-14/h6-12,18,33,35H,13H2,1-5H3.

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

5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(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 603.12 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(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 126113065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).