2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide

C27H23FN4O5 — CID 126359804

About 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide

2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126359804) has the molecular formula C27H23FN4O5 and a molecular weight of 502.50 g/mol. Its IUPAC name is 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126359804
• Molecular Formula: C27H23FN4O5
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.17
• IUPAC Name: 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C27H23FN4O5/c1-3-8-18-13-17(15-29-32-26(34)19-9-4-6-11-21(19)31-27(32)35)14-23(36-2)25(18)37-16-24(33)30-22-12-7-5-10-20(22)28/h3-7,9-15H,1,8,16H2,2H3,(H,30,33)(H,31,35)
• InChIKey: BWAJCBUYFFPCTR-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 114.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide (CID 126359804) is 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide is C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1F.

What is the InChIKey of 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is BWAJCBUYFFPCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O5/c1-3-8-18-13-17(15-29-32-26(34)19-9-4-6-11-21(19)31-27(32)35)14-23(36-2)25(18)37-16-24(33)30-22-12-7-5-10-20(22)28/h3-7,9-15H,1,8,16H2,2H3,(H,30,33)(H,31,35).

What are the key properties of 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide?

2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 502.50 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126359804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).