[4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C26H21ClN6O5 — CID 1409721

About [4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 1409721) has the molecular formula C26H21ClN6O5 and a molecular weight of 532.94 g/mol. Its IUPAC name is [4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• PubChem CID: 1409721
• Molecular Formula: C26H21ClN6O5
• Molecular Weight: 532.94 g/mol
• Exact Mass: 532.13
• IUPAC Name: [4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• SMILES: Cn1c(=O)c2c(nc(NN=Cc3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccccc2Cl)n(C)c1=O
• InChI: InChI=1S/C26H21ClN6O5/c1-31-22-21(23(34)32(2)26(31)36)33(15-17-6-3-4-7-19(17)27)25(29-22)30-28-14-16-9-11-18(12-10-16)38-24(35)20-8-5-13-37-20/h3-14H,15H2,1-2H3,(H,29,30)
• InChIKey: IDUHPEJOJCAKLB-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 125.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.94
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The IUPAC name of [4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 1409721) is [4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

What is the SMILES notation for [4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The canonical SMILES for [4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is Cn1c(=O)c2c(nc(NN=Cc3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccccc2Cl)n(C)c1=O.

What is the InChIKey of [4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The InChIKey is IDUHPEJOJCAKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O5/c1-31-22-21(23(34)32(2)26(31)36)33(15-17-6-3-4-7-19(17)27)25(29-22)30-28-14-16-9-11-18(12-10-16)38-24(35)20-8-5-13-37-20/h3-14H,15H2,1-2H3,(H,29,30).

What are the key properties of [4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

[4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 532.94 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 1409721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).