2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide

C25H27BrN4O4 — CID 126305002

About 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide (PubChem CID 126305002) has the molecular formula C25H27BrN4O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide
• PubChem CID: 126305002
• Molecular Formula: C25H27BrN4O4
• Molecular Weight: 527.42 g/mol
• Exact Mass: 526.12
• IUPAC Name: 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide
• SMILES: C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O
• InChI: InChI=1S/C25H27BrN4O4/c1-5-7-17-10-16(11-21(33-6-2)23(17)34-14-22(27)31)13-28-30-24(15(3)4)29-20-9-8-18(26)12-19(20)25(30)32/h5,8-13,15H,1,6-7,14H2,2-4H3,(H2,27,31)
• InChIKey: PQKCKNZHFLMEJC-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 108.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide?

The IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide (CID 126305002) is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide.

What is the SMILES notation for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide?

The canonical SMILES for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide is C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O.

What is the InChIKey of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide?

The InChIKey is PQKCKNZHFLMEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O4/c1-5-7-17-10-16(11-21(33-6-2)23(17)34-14-22(27)31)13-28-30-24(15(3)4)29-20-9-8-18(26)12-19(20)25(30)32/h5,8-13,15H,1,6-7,14H2,2-4H3,(H2,27,31).

What are the key properties of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide?

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide has a molecular weight of 527.42 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide is sourced from PubChem (CID 126305002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).