5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid

C23H19N7O7 — CID 139976503

About 5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid

5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid (PubChem CID 139976503) has the molecular formula C23H19N7O7 and a molecular weight of 505.45 g/mol. Its IUPAC name is 5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid
• PubChem CID: 139976503
• Molecular Formula: C23H19N7O7
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.13
• IUPAC Name: 5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid
• SMILES: COc1ccccc1Nc1cc(NN=Cc2ccc(C(=O)O)o2)nc(NN=Cc2ccc(C(=O)O)o2)n1
• InChI: InChI=1S/C23H19N7O7/c1-35-16-5-3-2-4-15(16)26-19-10-20(29-24-11-13-6-8-17(36-13)21(31)32)28-23(27-19)30-25-12-14-7-9-18(37-14)22(33)34/h2-12H,1H3,(H,31,32)(H,33,34)(H3,26,27,28,29,30)
• InChIKey: WUKQQCXHWRYOLJ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 196.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid (CID 139976503) is 5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid is COc1ccccc1Nc1cc(NN=Cc2ccc(C(=O)O)o2)nc(NN=Cc2ccc(C(=O)O)o2)n1.

What is the InChIKey of 5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid?

The InChIKey is WUKQQCXHWRYOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O7/c1-35-16-5-3-2-4-15(16)26-19-10-20(29-24-11-13-6-8-17(36-13)21(31)32)28-23(27-19)30-25-12-14-7-9-18(37-14)22(33)34/h2-12H,1H3,(H,31,32)(H,33,34)(H3,26,27,28,29,30).

What are the key properties of 5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid?

5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid has a molecular weight of 505.45 g/mol, XLogP of 3.70, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 139976503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).