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

C36H35ClN4O5 — CID 126292550

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

2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126292550) has the molecular formula C36H35ClN4O5 and a molecular weight of 639.15 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126292550
• Molecular Formula: C36H35ClN4O5
• Molecular Weight: 639.15 g/mol
• Exact Mass: 638.23
• IUPAC Name: 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCC(=O)Nc3ccccc3C)c(OC)c2)cc1C(C)C
• InChI: InChI=1S/C36H35ClN4O5/c1-21(2)26-18-27(23(4)15-31(26)44-5)35-40-30-14-10-8-12-25(30)36(43)41(35)38-19-24-16-28(37)34(32(17-24)45-6)46-20-33(42)39-29-13-9-7-11-22(29)3/h7-19,21H,20H2,1-6H3,(H,39,42)
• InChIKey: PXRYCPAMJDYGAM-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 104.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.15
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126292550) is 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCC(=O)Nc3ccccc3C)c(OC)c2)cc1C(C)C.

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

The InChIKey is PXRYCPAMJDYGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN4O5/c1-21(2)26-18-27(23(4)15-31(26)44-5)35-40-30-14-10-8-12-25(30)36(43)41(35)38-19-24-16-28(37)34(32(17-24)45-6)46-20-33(42)39-29-13-9-7-11-22(29)3/h7-19,21H,20H2,1-6H3,(H,39,42).

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

2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 639.15 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126292550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).