5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate

C42H42N6O6S2 — CID 3946897

About 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate

5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate (PubChem CID 3946897) has the molecular formula C42H42N6O6S2 and a molecular weight of 790.97 g/mol. Its IUPAC name is 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

• Compound Name: 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate
• PubChem CID: 3946897
• Molecular Formula: C42H42N6O6S2
• Molecular Weight: 790.97 g/mol
• Exact Mass: 790.26
• IUPAC Name: 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate
• SMILES: COc1ccc(C(c2c([O-])n(-c3ccccc3C)c(=S)[nH]c2=O)c2c(O)n(-c3ccccc3C)c(=S)[nH]c2=O)cc1C[NH+]1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C42H42N6O6S2/c1-25-11-5-7-13-29(25)47-39(51)35(37(49)43-41(47)55)34(36-38(50)44-42(56)48(40(36)52)30-14-8-6-12-26(30)2)27-17-18-32(53-3)28(23-27)24-45-19-21-46(22-20-45)31-15-9-10-16-33(31)54-4/h5-18,23,34,51-52H,19-22,24H2,1-4H3,(H,43,49,55)(H,44,50,56)
• InChIKey: JHXXHRGBCRVUQT-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 145.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.97
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
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-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate?

The IUPAC name of 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate (CID 3946897) is 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate.

What is the SMILES notation for 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate?

The canonical SMILES for 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate is COc1ccc(C(c2c([O-])n(-c3ccccc3C)c(=S)[nH]c2=O)c2c(O)n(-c3ccccc3C)c(=S)[nH]c2=O)cc1C[NH+]1CCN(c2ccccc2OC)CC1.

What is the InChIKey of 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate?

The InChIKey is JHXXHRGBCRVUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N6O6S2/c1-25-11-5-7-13-29(25)47-39(51)35(37(49)43-41(47)55)34(36-38(50)44-42(56)48(40(36)52)30-14-8-6-12-26(30)2)27-17-18-32(53-3)28(23-27)24-45-19-21-46(22-20-45)31-15-9-10-16-33(31)54-4/h5-18,23,34,51-52H,19-22,24H2,1-4H3,(H,43,49,55)(H,44,50,56).

What are the key properties of 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate?

5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 790.97 g/mol, XLogP of 4.60, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 3946897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).