2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol

C27H27N7O5 — CID 139976686

About 2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol

2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol (PubChem CID 139976686) has the molecular formula C27H27N7O5 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol.

Molecular Properties

• Compound Name: 2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol
• PubChem CID: 139976686
• Molecular Formula: C27H27N7O5
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.21
• IUPAC Name: 2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol
• SMILES: COc1ccc(C=NNc2cc(Nc3ccccc3OC)nc(NN=Cc3ccc(OC)cc3O)n2)c(O)c1
• InChI: InChI=1S/C27H27N7O5/c1-37-19-10-8-17(22(35)12-19)15-28-33-26-14-25(30-21-6-4-5-7-24(21)39-3)31-27(32-26)34-29-16-18-9-11-20(38-2)13-23(18)36/h4-16,35-36H,1-3H3,(H3,30,31,32,33,34)
• InChIKey: NWEVWLTXBKUYDE-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 154.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol?

The IUPAC name of 2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol (CID 139976686) is 2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol.

What is the SMILES notation for 2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol?

The canonical SMILES for 2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol is COc1ccc(C=NNc2cc(Nc3ccccc3OC)nc(NN=Cc3ccc(OC)cc3O)n2)c(O)c1.

What is the InChIKey of 2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol?

The InChIKey is NWEVWLTXBKUYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O5/c1-37-19-10-8-17(22(35)12-19)15-28-33-26-14-25(30-21-6-4-5-7-24(21)39-3)31-27(32-26)34-29-16-18-9-11-20(38-2)13-23(18)36/h4-16,35-36H,1-3H3,(H3,30,31,32,33,34).

What are the key properties of 2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol?

2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol has a molecular weight of 529.56 g/mol, XLogP of 4.55, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol is sourced from PubChem (CID 139976686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).