8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

C21H22N8O5 — CID 135485051

About 8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 135485051) has the molecular formula C21H22N8O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is 8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
• PubChem CID: 135485051
• Molecular Formula: C21H22N8O5
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.17
• IUPAC Name: 8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
• SMILES: Cc1ccc(-n2c(O)c(/C=N/Nc3nc4c(c(=O)n(C)c(=O)n4C)n3C)c(=O)[nH]c2=O)cc1C
• InChI: InChI=1S/C21H22N8O5/c1-10-6-7-12(8-11(10)2)29-17(31)13(16(30)24-20(29)33)9-22-25-19-23-15-14(26(19)3)18(32)28(5)21(34)27(15)4/h6-9,31H,1-5H3,(H,23,25)(H,24,30,33)/b22-9+
• InChIKey: CSBRIHWUQQXGHN-LSFURLLWSA-N
• XLogP: -0.42
• TPSA: 161.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?

The IUPAC name of 8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione (CID 135485051) is 8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione.

What is the SMILES notation for 8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?

The canonical SMILES for 8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione is Cc1ccc(-n2c(O)c(/C=N/Nc3nc4c(c(=O)n(C)c(=O)n4C)n3C)c(=O)[nH]c2=O)cc1C.

What is the InChIKey of 8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?

The InChIKey is CSBRIHWUQQXGHN-LSFURLLWSA-N. The full InChI is InChI=1S/C21H22N8O5/c1-10-6-7-12(8-11(10)2)29-17(31)13(16(30)24-20(29)33)9-22-25-19-23-15-14(26(19)3)18(32)28(5)21(34)27(15)4/h6-9,31H,1-5H3,(H,23,25)(H,24,30,33)/b22-9+.

What are the key properties of 8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?

8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 466.46 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 135485051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).