5-[(1-butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;iron

C46H52FeN16O6 — CID 135983831

About 5-[(1-butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;iron

5-[(1-butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;iron (PubChem CID 135983831) has the molecular formula C46H52FeN16O6 and a molecular weight of 980.87 g/mol. Its IUPAC name is 5-[(1-butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;iron.

Molecular Properties

• Compound Name: 5-[(1-butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;iron
• PubChem CID: 135983831
• Molecular Formula: C46H52FeN16O6
• Molecular Weight: 980.87 g/mol
• Exact Mass: 980.36
• IUPAC Name: 5-[(1-butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;iron
• SMILES: CCCCn1c(O)c(/N=N\c2c(C#N)cnn2-c2ccccn2)c(=O)n(C2CCCCC2)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(CCCC)c(=O)n(C2CCCCC2)c1=O.[Fe]
• InChI: InChI=1S/2C23H26N8O3.Fe/c1-3-4-14-29-21(32)19(22(33)30(23(29)34)16-10-6-5-7-11-16)27-28-20-17(24-2)15-26-31(20)18-12-8-9-13-25-18;1-2-3-13-29-21(32)19(22(33)30(23(29)34)17-9-5-4-6-10-17)27-28-20-16(14-24)15-26-31(20)18-11-7-8-12-25-18;/h8-9,12-13,15-16,32H,3-7,10-11,14H2,1H3;7-8,11-12,15,17,32H,2-6,9-10,13H2,1H3;/b28-27+;28-27-
• InChIKey: LQOAZQSAVPZZIJ-DUGZJXSNSA-N
• XLogP: 8.45
• TPSA: 267.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.87
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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 5-[(1-butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;iron?

The IUPAC name of 5-[(1-butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;iron (CID 135983831) is 5-[(1-butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;iron.

What is the SMILES notation for 5-[(1-butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;iron?

The canonical SMILES for 5-[(1-butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;iron is CCCCn1c(O)c(/N=N\c2c(C#N)cnn2-c2ccccn2)c(=O)n(C2CCCCC2)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(CCCC)c(=O)n(C2CCCCC2)c1=O.[Fe].

What is the InChIKey of 5-[(1-butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;iron?

The InChIKey is LQOAZQSAVPZZIJ-DUGZJXSNSA-N. The full InChI is InChI=1S/2C23H26N8O3.Fe/c1-3-4-14-29-21(32)19(22(33)30(23(29)34)16-10-6-5-7-11-16)27-28-20-17(24-2)15-26-31(20)18-12-8-9-13-25-18;1-2-3-13-29-21(32)19(22(33)30(23(29)34)17-9-5-4-6-10-17)27-28-20-16(14-24)15-26-31(20)18-11-7-8-12-25-18;/h8-9,12-13,15-16,32H,3-7,10-11,14H2,1H3;7-8,11-12,15,17,32H,2-6,9-10,13H2,1H3;/b28-27+;28-27-;.

What are the key properties of 5-[(1-butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;iron?

5-[(1-butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;iron has a molecular weight of 980.87 g/mol, XLogP of 8.45, 14 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;iron is sourced from PubChem (CID 135983831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).