propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate

C26H29Br2N3O5 — CID 126322279

About propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate

propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate (PubChem CID 126322279) has the molecular formula C26H29Br2N3O5 and a molecular weight of 623.34 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate
• PubChem CID: 126322279
• Molecular Formula: C26H29Br2N3O5
• Molecular Weight: 623.34 g/mol
• Exact Mass: 621.05
• IUPAC Name: propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate
• SMILES: CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)OC(C)C
• InChI: InChI=1S/C26H29Br2N3O5/c1-6-16(5)25-30-21-9-8-18(27)11-19(21)26(33)31(25)29-13-17-10-22(34-7-2)23(12-20(17)28)35-14-24(32)36-15(3)4/h8-13,15-16H,6-7,14H2,1-5H3/t16-/m0/s1
• InChIKey: PGEGAFNPCTYEOD-INIZCTEOSA-N
• XLogP: 6.05
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.34
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate?

The IUPAC name of propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate (CID 126322279) is propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate is CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate?

The InChIKey is PGEGAFNPCTYEOD-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29Br2N3O5/c1-6-16(5)25-30-21-9-8-18(27)11-19(21)26(33)31(25)29-13-17-10-22(34-7-2)23(12-20(17)28)35-14-24(32)36-15(3)4/h8-13,15-16H,6-7,14H2,1-5H3/t16-/m0/s1.

What are the key properties of propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate?

propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate has a molecular weight of 623.34 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 126322279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).