iron;methyl 2-[3-tert-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate

C40H40FeN16O10 — CID 135983905

About iron;methyl 2-[3-tert-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate

iron;methyl 2-[3-tert-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate (PubChem CID 135983905) has the molecular formula C40H40FeN16O10 and a molecular weight of 960.71 g/mol. Its IUPAC name is iron;methyl 2-[3-tert-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate.

Molecular Properties

• Compound Name: iron;methyl 2-[3-tert-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate
• PubChem CID: 135983905
• Molecular Formula: C40H40FeN16O10
• Molecular Weight: 960.71 g/mol
• Exact Mass: 960.25
• IUPAC Name: iron;methyl 2-[3-tert-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate
• SMILES: COC(=O)Cn1c(O)c(/N=N\c2c(C#N)cnn2-c2ccccn2)c(=O)n(C(C)(C)C)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(CC(=O)OC)c(=O)n(C(C)(C)C)c1=O.[Fe]
• InChI: InChI=1S/2C20H20N8O5.Fe/c1-20(2,3)27-18(31)15(17(30)26(19(27)32)11-14(29)33-5)24-25-16-12(21-4)10-23-28(16)13-8-6-7-9-22-13;1-20(2,3)27-18(31)15(17(30)26(19(27)32)11-14(29)33-4)24-25-16-12(9-21)10-23-28(16)13-7-5-6-8-22-13;/h6-10,30H,11H2,1-3,5H3;5-8,10,30H,11H2,1-4H3;/b25-24+;25-24-
• InChIKey: BDOFUVVJKDPQFV-SVDUHOKYSA-N
• XLogP: 3.70
• TPSA: 320.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.71
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iron;methyl 2-[3-tert-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate?

The IUPAC name of iron;methyl 2-[3-tert-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate (CID 135983905) is iron;methyl 2-[3-tert-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate.

What is the SMILES notation for iron;methyl 2-[3-tert-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate?

The canonical SMILES for iron;methyl 2-[3-tert-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate is COC(=O)Cn1c(O)c(/N=N\c2c(C#N)cnn2-c2ccccn2)c(=O)n(C(C)(C)C)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(CC(=O)OC)c(=O)n(C(C)(C)C)c1=O.[Fe].

What is the InChIKey of iron;methyl 2-[3-tert-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate?

The InChIKey is BDOFUVVJKDPQFV-SVDUHOKYSA-N. The full InChI is InChI=1S/2C20H20N8O5.Fe/c1-20(2,3)27-18(31)15(17(30)26(19(27)32)11-14(29)33-5)24-25-16-12(21-4)10-23-28(16)13-8-6-7-9-22-13;1-20(2,3)27-18(31)15(17(30)26(19(27)32)11-14(29)33-4)24-25-16-12(9-21)10-23-28(16)13-7-5-6-8-22-13;/h6-10,30H,11H2,1-3,5H3;5-8,10,30H,11H2,1-4H3;/b25-24+;25-24-;.

What are the key properties of iron;methyl 2-[3-tert-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate?

iron;methyl 2-[3-tert-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate has a molecular weight of 960.71 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for iron;methyl 2-[3-tert-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate is sourced from PubChem (CID 135983905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).