2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide

C21H19Br3N4O3 — CID 126328679

About 2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide

2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide (PubChem CID 126328679) has the molecular formula C21H19Br3N4O3 and a molecular weight of 615.12 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
• PubChem CID: 126328679
• Molecular Formula: C21H19Br3N4O3
• Molecular Weight: 615.12 g/mol
• Exact Mass: 611.90
• IUPAC Name: 2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c(Br)c1
• InChI: InChI=1S/C21H19Br3N4O3/c1-3-11(2)20-27-17-5-4-13(22)8-14(17)21(30)28(20)26-9-12-6-15(23)19(16(24)7-12)31-10-18(25)29/h4-9,11H,3,10H2,1-2H3,(H2,25,29)/t11-/m0/s1
• InChIKey: KGIDIGQVKWOOSL-NSHDSACASA-N
• XLogP: 4.94
• TPSA: 99.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.12
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
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-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide?

The IUPAC name of 2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide (CID 126328679) is 2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide.

What is the SMILES notation for 2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide?

The canonical SMILES for 2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c(Br)c1.

What is the InChIKey of 2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide?

The InChIKey is KGIDIGQVKWOOSL-NSHDSACASA-N. The full InChI is InChI=1S/C21H19Br3N4O3/c1-3-11(2)20-27-17-5-4-13(22)8-14(17)21(30)28(20)26-9-12-6-15(23)19(16(24)7-12)31-10-18(25)29/h4-9,11H,3,10H2,1-2H3,(H2,25,29)/t11-/m0/s1.

What are the key properties of 2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide?

2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide has a molecular weight of 615.12 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 126328679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).