2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetonitrile

C23H22BrN5O5 — CID 126330682

About 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetonitrile

2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetonitrile (PubChem CID 126330682) has the molecular formula C23H22BrN5O5 and a molecular weight of 528.36 g/mol. Its IUPAC name is 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetonitrile
• PubChem CID: 126330682
• Molecular Formula: C23H22BrN5O5
• Molecular Weight: 528.36 g/mol
• Exact Mass: 527.08
• IUPAC Name: 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetonitrile
• SMILES: CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N
• InChI: InChI=1S/C23H22BrN5O5/c1-4-14(3)22-27-18-7-6-16(24)12-17(18)23(30)28(22)26-13-15-10-19(29(31)32)21(34-9-8-25)20(11-15)33-5-2/h6-7,10-14H,4-5,9H2,1-3H3/t14-/m0/s1
• InChIKey: URNFLHVYJXYABX-AWEZNQCLSA-N
• XLogP: 4.76
• TPSA: 132.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.36
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenoxy]acetonitrile?

The IUPAC name of 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetonitrile (CID 126330682) is 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetonitrile?

The canonical SMILES for 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetonitrile is CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N.

What is the InChIKey of 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetonitrile?

The InChIKey is URNFLHVYJXYABX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22BrN5O5/c1-4-14(3)22-27-18-7-6-16(24)12-17(18)23(30)28(22)26-13-15-10-19(29(31)32)21(34-9-8-25)20(11-15)33-5-2/h6-7,10-14H,4-5,9H2,1-3H3/t14-/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-nitrophenoxy]acetonitrile?

2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetonitrile has a molecular weight of 528.36 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 9 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-nitrophenoxy]acetonitrile is sourced from PubChem (CID 126330682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).