2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide

C29H25N5O4 — CID 126357381

About 2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide

2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide (PubChem CID 126357381) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is 2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide
• PubChem CID: 126357381
• Molecular Formula: C29H25N5O4
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.19
• IUPAC Name: 2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide
• SMILES: Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)Nc2ccccc2)cc1
• InChI: InChI=1S/C29H25N5O4/c1-19-16-21(17-30-34-28(36)25-10-6-7-11-26(25)32-29(34)37)20(2)33(19)23-12-14-24(15-13-23)38-18-27(35)31-22-8-4-3-5-9-22/h3-17H,18H2,1-2H3,(H,31,35)(H,32,37)
• InChIKey: XJDLMQVCTPKHOS-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 110.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide (CID 126357381) is 2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide is Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)Nc2ccccc2)cc1.

What is the InChIKey of 2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide?

The InChIKey is XJDLMQVCTPKHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4/c1-19-16-21(17-30-34-28(36)25-10-6-7-11-26(25)32-29(34)37)20(2)33(19)23-12-14-24(15-13-23)38-18-27(35)31-22-8-4-3-5-9-22/h3-17H,18H2,1-2H3,(H,31,35)(H,32,37).

What are the key properties of 2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide?

2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide has a molecular weight of 507.55 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126357381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).