2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-formamidophenyl)-2-[3-(2-hydroxyethyl)-4-oxofuro[2,3-d]pyrimidin-2-yl]acetamide

C32H26ClN7O7 — CID 89376896

About 2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-formamidophenyl)-2-[3-(2-hydroxyethyl)-4-oxofuro[2,3-d]pyrimidin-2-yl]acetamide

2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-formamidophenyl)-2-[3-(2-hydroxyethyl)-4-oxofuro[2,3-d]pyrimidin-2-yl]acetamide (PubChem CID 89376896) has the molecular formula C32H26ClN7O7 and a molecular weight of 656.06 g/mol. Its IUPAC name is 2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-formamidophenyl)-2-[3-(2-hydroxyethyl)-4-oxofuro[2,3-d]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-formamidophenyl)-2-[3-(2-hydroxyethyl)-4-oxofuro[2,3-d]pyrimidin-2-yl]acetamide
• PubChem CID: 89376896
• Molecular Formula: C32H26ClN7O7
• Molecular Weight: 656.06 g/mol
• Exact Mass: 655.16
• IUPAC Name: 2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-formamidophenyl)-2-[3-(2-hydroxyethyl)-4-oxofuro[2,3-d]pyrimidin-2-yl]acetamide
• SMILES: O=CNc1ccc(Cl)c(NC(=O)C(c2nc3occc3c(=O)n2CCO)n2c(=O)n(Cc3ccccc3)n(-c3ccccc3)c2=O)c1
• InChI: InChI=1S/C32H26ClN7O7/c33-24-12-11-21(34-19-42)17-25(24)35-28(43)26(27-36-29-23(13-16-47-29)30(44)37(27)14-15-41)39-31(45)38(18-20-7-3-1-4-8-20)40(32(39)46)22-9-5-2-6-10-22/h1-13,16-17,19,26,41H,14-15,18H2,(H,34,42)(H,35,43)
• InChIKey: CDXIMKGUTSYKFF-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 175.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.06
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-formamidophenyl)-2-[3-(2-hydroxyethyl)-4-oxofuro[2,3-d]pyrimidin-2-yl]acetamide?

The IUPAC name of 2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-formamidophenyl)-2-[3-(2-hydroxyethyl)-4-oxofuro[2,3-d]pyrimidin-2-yl]acetamide (CID 89376896) is 2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-formamidophenyl)-2-[3-(2-hydroxyethyl)-4-oxofuro[2,3-d]pyrimidin-2-yl]acetamide.

What is the SMILES notation for 2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-formamidophenyl)-2-[3-(2-hydroxyethyl)-4-oxofuro[2,3-d]pyrimidin-2-yl]acetamide?

The canonical SMILES for 2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-formamidophenyl)-2-[3-(2-hydroxyethyl)-4-oxofuro[2,3-d]pyrimidin-2-yl]acetamide is O=CNc1ccc(Cl)c(NC(=O)C(c2nc3occc3c(=O)n2CCO)n2c(=O)n(Cc3ccccc3)n(-c3ccccc3)c2=O)c1.

What is the InChIKey of 2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-formamidophenyl)-2-[3-(2-hydroxyethyl)-4-oxofuro[2,3-d]pyrimidin-2-yl]acetamide?

The InChIKey is CDXIMKGUTSYKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN7O7/c33-24-12-11-21(34-19-42)17-25(24)35-28(43)26(27-36-29-23(13-16-47-29)30(44)37(27)14-15-41)39-31(45)38(18-20-7-3-1-4-8-20)40(32(39)46)22-9-5-2-6-10-22/h1-13,16-17,19,26,41H,14-15,18H2,(H,34,42)(H,35,43).

What are the key properties of 2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-formamidophenyl)-2-[3-(2-hydroxyethyl)-4-oxofuro[2,3-d]pyrimidin-2-yl]acetamide?

2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-formamidophenyl)-2-[3-(2-hydroxyethyl)-4-oxofuro[2,3-d]pyrimidin-2-yl]acetamide has a molecular weight of 656.06 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-formamidophenyl)-2-[3-(2-hydroxyethyl)-4-oxofuro[2,3-d]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 89376896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).