1-ethyl-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

C20H24N4O5S — CID 135889482

About 1-ethyl-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-ethyl-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 135889482) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-ethyl-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-ethyl-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: 135889482
• Molecular Formula: C20H24N4O5S
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.15
• IUPAC Name: 1-ethyl-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: CCn1c(O)c(/C=N/C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=S
• InChI: InChI=1S/C20H24N4O5S/c1-4-24-19(26)12(18(25)22-20(24)30)8-21-9-13-15-11(5-6-23(13)2)7-14-16(17(15)27-3)29-10-28-14/h7-8,13,26H,4-6,9-10H2,1-3H3,(H,22,25,30)/b21-8+/t13-/m0/s1
• InChIKey: WYFMLMGZAKJRIX-OOMAIKSQSA-N
• XLogP: 2.02
• TPSA: 101.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	2.02
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-ethyl-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-ethyl-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 135889482) is 1-ethyl-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-ethyl-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-ethyl-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 CCn1c(O)c(/C=N/C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=S.

What is the InChIKey of 1-ethyl-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 WYFMLMGZAKJRIX-OOMAIKSQSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-4-24-19(26)12(18(25)22-20(24)30)8-21-9-13-15-11(5-6-23(13)2)7-14-16(17(15)27-3)29-10-28-14/h7-8,13,26H,4-6,9-10H2,1-3H3,(H,22,25,30)/b21-8+/t13-/m0/s1.

What are the key properties of 1-ethyl-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-ethyl-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 432.50 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-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 135889482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).