2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide

C30H30BrIN4O4 — CID 126322606

About 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide

2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126322606) has the molecular formula C30H30BrIN4O4 and a molecular weight of 717.40 g/mol. Its IUPAC name is 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126322606
• Molecular Formula: C30H30BrIN4O4
• Molecular Weight: 717.40 g/mol
• Exact Mass: 716.05
• IUPAC Name: 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C30H30BrIN4O4/c1-5-19(4)29-35-25-12-9-21(31)15-23(25)30(38)36(29)33-16-20-13-24(32)28(26(14-20)39-6-2)40-17-27(37)34-22-10-7-18(3)8-11-22/h7-16,19H,5-6,17H2,1-4H3,(H,34,37)/t19-/m0/s1
• InChIKey: QLKVVZJDHKNGQC-IBGZPJMESA-N
• XLogP: 6.88
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.40
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide (CID 126322606) is 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is QLKVVZJDHKNGQC-IBGZPJMESA-N. The full InChI is InChI=1S/C30H30BrIN4O4/c1-5-19(4)29-35-25-12-9-21(31)15-23(25)30(38)36(29)33-16-20-13-24(32)28(26(14-20)39-6-2)40-17-27(37)34-22-10-7-18(3)8-11-22/h7-16,19H,5-6,17H2,1-4H3,(H,34,37)/t19-/m0/s1.

What are the key properties of 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide?

2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 717.40 g/mol, XLogP of 6.88, 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-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126322606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).