[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate

C25H26BrN3O4 — CID 126329724

About [4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate

[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate (PubChem CID 126329724) has the molecular formula C25H26BrN3O4 and a molecular weight of 512.40 g/mol. Its IUPAC name is [4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate.

Molecular Properties

• Compound Name: [4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate
• PubChem CID: 126329724
• Molecular Formula: C25H26BrN3O4
• Molecular Weight: 512.40 g/mol
• Exact Mass: 511.11
• IUPAC Name: [4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate
• SMILES: C=CCc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)=O
• InChI: InChI=1S/C25H26BrN3O4/c1-6-8-18-11-17(12-22(32-5)23(18)33-16(4)30)14-27-29-24(15(3)7-2)28-21-10-9-19(26)13-20(21)25(29)31/h6,9-15H,1,7-8H2,2-5H3/t15-/m1/s1
• InChIKey: OKYCLNUTMYPAOW-OAHLLOKOSA-N
• XLogP: 5.22
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.40
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate?

The IUPAC name of [4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate (CID 126329724) is [4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate.

What is the SMILES notation for [4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate?

The canonical SMILES for [4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate is C=CCc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)=O.

What is the InChIKey of [4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate?

The InChIKey is OKYCLNUTMYPAOW-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26BrN3O4/c1-6-8-18-11-17(12-22(32-5)23(18)33-16(4)30)14-27-29-24(15(3)7-2)28-21-10-9-19(26)13-20(21)25(29)31/h6,9-15H,1,7-8H2,2-5H3/t15-/m1/s1.

What are the key properties of [4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate?

[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate has a molecular weight of 512.40 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate is sourced from PubChem (CID 126329724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).