2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one

C31H34N4O2 — CID 126285682

About 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126285682) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126285682
• Molecular Formula: C31H34N4O2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.27
• IUPAC Name: 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N3CCCC3)cc2C)cc1C(C)C
• InChI: InChI=1S/C31H34N4O2/c1-20(2)26-18-27(22(4)17-29(26)37-5)30-33-28-11-7-6-10-25(28)31(36)35(30)32-19-23-12-13-24(16-21(23)3)34-14-8-9-15-34/h6-7,10-13,16-20H,8-9,14-15H2,1-5H3
• InChIKey: HGSONTSYNJWJSC-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one (CID 126285682) is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N3CCCC3)cc2C)cc1C(C)C.

What is the InChIKey of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?

The InChIKey is HGSONTSYNJWJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-20(2)26-18-27(22(4)17-29(26)37-5)30-33-28-11-7-6-10-25(28)31(36)35(30)32-19-23-12-13-24(16-21(23)3)34-14-8-9-15-34/h6-7,10-13,16-20H,8-9,14-15H2,1-5H3.

What are the key properties of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 494.64 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126285682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).