2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide

C36H35FN4O6 — CID 126286103

About 2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide

2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126286103) has the molecular formula C36H35FN4O6 and a molecular weight of 638.70 g/mol. Its IUPAC name is 2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126286103
• Molecular Formula: C36H35FN4O6
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.25
• IUPAC Name: 2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(=O)Nc3cccc(F)c3)c(OC)c2)cc1C(C)C
• InChI: InChI=1S/C36H35FN4O6/c1-21(2)27-18-28(22(3)14-30(27)44-4)35-40-29-13-8-7-12-26(29)36(43)41(35)38-19-23-15-31(45-5)34(32(16-23)46-6)47-20-33(42)39-25-11-9-10-24(37)17-25/h7-19,21H,20H2,1-6H3,(H,39,42)
• InChIKey: ICTJJFUBIYPOOR-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.70
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (CID 126286103) is 2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(=O)Nc3cccc(F)c3)c(OC)c2)cc1C(C)C.

What is the InChIKey of 2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

The InChIKey is ICTJJFUBIYPOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN4O6/c1-21(2)27-18-28(22(3)14-30(27)44-4)35-40-29-13-8-7-12-26(29)36(43)41(35)38-19-23-15-31(45-5)34(32(16-23)46-6)47-20-33(42)39-25-11-9-10-24(37)17-25/h7-19,21H,20H2,1-6H3,(H,39,42).

What are the key properties of 2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 638.70 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126286103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).