8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione

C21H22N8O6 — CID 135609043

About 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione

8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione (PubChem CID 135609043) has the molecular formula C21H22N8O6 and a molecular weight of 482.46 g/mol. Its IUPAC name is 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
• PubChem CID: 135609043
• Molecular Formula: C21H22N8O6
• Molecular Weight: 482.46 g/mol
• Exact Mass: 482.17
• IUPAC Name: 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
• SMILES: COc1ccc(CCn2c(/N=N/c3c(O)n(C)c(=O)n(C)c3=O)nc3c2c(=O)[nH]c(=O)n3C)cc1
• InChI: InChI=1S/C21H22N8O6/c1-26-15-14(16(30)23-20(26)33)29(10-9-11-5-7-12(35-4)8-6-11)19(22-15)25-24-13-17(31)27(2)21(34)28(3)18(13)32/h5-8,31H,9-10H2,1-4H3,(H,23,30,33)/b25-24+
• InChIKey: WXGBOJOGXLJPRS-OCOZRVBESA-N
• XLogP: 0.19
• TPSA: 170.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.46
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?

The IUPAC name of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione (CID 135609043) is 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?

The canonical SMILES for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione is COc1ccc(CCn2c(/N=N/c3c(O)n(C)c(=O)n(C)c3=O)nc3c2c(=O)[nH]c(=O)n3C)cc1.

What is the InChIKey of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?

The InChIKey is WXGBOJOGXLJPRS-OCOZRVBESA-N. The full InChI is InChI=1S/C21H22N8O6/c1-26-15-14(16(30)23-20(26)33)29(10-9-11-5-7-12(35-4)8-6-11)19(22-15)25-24-13-17(31)27(2)21(34)28(3)18(13)32/h5-8,31H,9-10H2,1-4H3,(H,23,30,33)/b25-24+.

What are the key properties of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?

8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione has a molecular weight of 482.46 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 135609043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).