2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

C16H14I2N6O4 — CID 135752364

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (PubChem CID 135752364) has the molecular formula C16H14I2N6O4 and a molecular weight of 608.13 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
• PubChem CID: 135752364
• Molecular Formula: C16H14I2N6O4
• Molecular Weight: 608.13 g/mol
• Exact Mass: 607.92
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
• SMILES: Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cc(I)cc(I)c2O)n(C)c1=O
• InChI: InChI=1S/C16H14I2N6O4/c1-22-14-12(15(27)23(2)16(22)28)24(7-19-14)6-11(25)21-20-5-8-3-9(17)4-10(18)13(8)26/h3-5,7,26H,6H2,1-2H3,(H,21,25)/b20-5+
• InChIKey: YTCTXMUXWHJSCU-DENHBWNVSA-N
• XLogP: 0.50
• TPSA: 123.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.13
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (CID 135752364) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cc(I)cc(I)c2O)n(C)c1=O.

What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The InChIKey is YTCTXMUXWHJSCU-DENHBWNVSA-N. The full InChI is InChI=1S/C16H14I2N6O4/c1-22-14-12(15(27)23(2)16(22)28)24(7-19-14)6-11(25)21-20-5-8-3-9(17)4-10(18)13(8)26/h3-5,7,26H,6H2,1-2H3,(H,21,25)/b20-5+.

What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide has a molecular weight of 608.13 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135752364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).