1-(4-bromophenyl)-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one

C24H23BrN4O5S — CID 136688563

About 1-(4-bromophenyl)-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one

1-(4-bromophenyl)-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 136688563) has the molecular formula C24H23BrN4O5S and a molecular weight of 559.44 g/mol. Its IUPAC name is 1-(4-bromophenyl)-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 136688563
• Molecular Formula: C24H23BrN4O5S
• Molecular Weight: 559.44 g/mol
• Exact Mass: 558.06
• IUPAC Name: 1-(4-bromophenyl)-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one
• SMILES: COc1c2c(cc3c1[C@H](C/N=C/c1c(O)n(-c4ccc(Br)cc4)c(=S)[nH]c1=O)N(C)CC3)OCO2
• InChI: InChI=1S/C24H23BrN4O5S/c1-28-8-7-13-9-18-20(34-12-33-18)21(32-2)19(13)17(28)11-26-10-16-22(30)27-24(35)29(23(16)31)15-5-3-14(25)4-6-15/h3-6,9-10,17,31H,7-8,11-12H2,1-2H3,(H,27,30,35)/b26-10+/t17-/m0/s1
• InChIKey: YZILMEPKPIAXDR-CEDONSPHSA-N
• XLogP: 3.75
• TPSA: 101.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.44
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 1-(4-bromophenyl)-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 136688563) is 1-(4-bromophenyl)-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 1-(4-bromophenyl)-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 1-(4-bromophenyl)-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one is COc1c2c(cc3c1[C@H](C/N=C/c1c(O)n(-c4ccc(Br)cc4)c(=S)[nH]c1=O)N(C)CC3)OCO2.

What is the InChIKey of 1-(4-bromophenyl)-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one?

The InChIKey is YZILMEPKPIAXDR-CEDONSPHSA-N. The full InChI is InChI=1S/C24H23BrN4O5S/c1-28-8-7-13-9-18-20(34-12-33-18)21(32-2)19(13)17(28)11-26-10-16-22(30)27-24(35)29(23(16)31)15-5-3-14(25)4-6-15/h3-6,9-10,17,31H,7-8,11-12H2,1-2H3,(H,27,30,35)/b26-10+/t17-/m0/s1.

What are the key properties of 1-(4-bromophenyl)-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one?

1-(4-bromophenyl)-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 559.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136688563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).