6-hydroxy-5-[[4-[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-1H-pyrimidine-2,4-dione

C22H16N6O7 — CID 4092805

About 6-hydroxy-5-[[4-[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-1H-pyrimidine-2,4-dione

6-hydroxy-5-[[4-[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-1H-pyrimidine-2,4-dione (PubChem CID 4092805) has the molecular formula C22H16N6O7 and a molecular weight of 476.41 g/mol. Its IUPAC name is 6-hydroxy-5-[[4-[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-hydroxy-5-[[4-[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-1H-pyrimidine-2,4-dione
• PubChem CID: 4092805
• Molecular Formula: C22H16N6O7
• Molecular Weight: 476.41 g/mol
• Exact Mass: 476.11
• IUPAC Name: 6-hydroxy-5-[[4-[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-1H-pyrimidine-2,4-dione
• SMILES: O=c1[nH]c(O)c(/C=N/c2ccc(Oc3ccc(/N=C/c4c(O)[nH]c(=O)[nH]c4=O)cc3)cc2)c(=O)[nH]1
• InChI: InChI=1S/C22H16N6O7/c29-17-15(18(30)26-21(33)25-17)9-23-11-1-5-13(6-2-11)35-14-7-3-12(4-8-14)24-10-16-19(31)27-22(34)28-20(16)32/h1-10H,(H3,25,26,29,30,33)(H3,27,28,31,32,34)/b23-9+,24-10+
• InChIKey: MJWCFHFHZGBACS-WDBPGAOMSA-N
• XLogP: 1.14
• TPSA: 205.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.41
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[4-[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 6-hydroxy-5-[[4-[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-1H-pyrimidine-2,4-dione (CID 4092805) is 6-hydroxy-5-[[4-[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 6-hydroxy-5-[[4-[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 6-hydroxy-5-[[4-[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-1H-pyrimidine-2,4-dione is O=c1[nH]c(O)c(/C=N/c2ccc(Oc3ccc(/N=C/c4c(O)[nH]c(=O)[nH]c4=O)cc3)cc2)c(=O)[nH]1.

What is the InChIKey of 6-hydroxy-5-[[4-[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-1H-pyrimidine-2,4-dione?

The InChIKey is MJWCFHFHZGBACS-WDBPGAOMSA-N. The full InChI is InChI=1S/C22H16N6O7/c29-17-15(18(30)26-21(33)25-17)9-23-11-1-5-13(6-2-11)35-14-7-3-12(4-8-14)24-10-16-19(31)27-22(34)28-20(16)32/h1-10H,(H3,25,26,29,30,33)(H3,27,28,31,32,34)/b23-9+,24-10+.

What are the key properties of 6-hydroxy-5-[[4-[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-1H-pyrimidine-2,4-dione?

6-hydroxy-5-[[4-[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 476.41 g/mol, XLogP of 1.14, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-[[4-[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 4092805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).