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

C30H32N4O6 — CID 126290478

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

2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide (PubChem CID 126290478) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 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]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]acetamide
• PubChem CID: 126290478
• Molecular Formula: C30H32N4O6
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.23
• IUPAC Name: 2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(N)=O)c(OC)c2)cc1C(C)C
• InChI: InChI=1S/C30H32N4O6/c1-17(2)21-14-22(18(3)11-24(21)37-4)29-33-23-10-8-7-9-20(23)30(36)34(29)32-15-19-12-25(38-5)28(26(13-19)39-6)40-16-27(31)35/h7-15,17H,16H2,1-6H3,(H2,31,35)
• InChIKey: TZZSCILCDWNXAF-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 127.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	4.27
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]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]acetamide (CID 126290478) is 2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]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]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]acetamide is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(N)=O)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]acetamide?

The InChIKey is TZZSCILCDWNXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-17(2)21-14-22(18(3)11-24(21)37-4)29-33-23-10-8-7-9-20(23)30(36)34(29)32-15-19-12-25(38-5)28(26(13-19)39-6)40-16-27(31)35/h7-15,17H,16H2,1-6H3,(H2,31,35).

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]acetamide?

2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide has a molecular weight of 544.61 g/mol, XLogP of 4.27, 10 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]acetamide is sourced from PubChem (CID 126290478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).