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

C36H36N4O6 — CID 126281503

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

2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide (PubChem CID 126281503) has the molecular formula C36H36N4O6 and a molecular weight of 620.71 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-phenylacetamide.

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-phenylacetamide
• PubChem CID: 126281503
• Molecular Formula: C36H36N4O6
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.26
• IUPAC Name: 2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(=O)Nc3ccccc3)c(OC)c2)cc1C(C)C
• InChI: InChI=1S/C36H36N4O6/c1-22(2)27-19-28(23(3)16-30(27)43-4)35-39-29-15-11-10-14-26(29)36(42)40(35)37-20-24-17-31(44-5)34(32(18-24)45-6)46-21-33(41)38-25-12-8-7-9-13-25/h7-20,22H,21H2,1-6H3,(H,38,41)
• InChIKey: IMKBODNSXSRVGJ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	6.42
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-phenylacetamide?

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-phenylacetamide (CID 126281503) is 2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide.

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-phenylacetamide?

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-phenylacetamide is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(=O)Nc3ccccc3)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-phenylacetamide?

The InChIKey is IMKBODNSXSRVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O6/c1-22(2)27-19-28(23(3)16-30(27)43-4)35-39-29-15-11-10-14-26(29)36(42)40(35)37-20-24-17-31(44-5)34(32(18-24)45-6)46-21-33(41)38-25-12-8-7-9-13-25/h7-20,22H,21H2,1-6H3,(H,38,41).

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-phenylacetamide?

2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide has a molecular weight of 620.71 g/mol, XLogP of 6.42, 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-phenylacetamide is sourced from PubChem (CID 126281503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).