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

C27H24BrN5O5 — CID 126323045

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

2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-phenylacetamide (PubChem CID 126323045) has the molecular formula C27H24BrN5O5 and a molecular weight of 578.42 g/mol. Its IUPAC name is 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
• PubChem CID: 126323045
• Molecular Formula: C27H24BrN5O5
• Molecular Weight: 578.42 g/mol
• Exact Mass: 577.10
• IUPAC Name: 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C27H24BrN5O5/c1-3-17(2)26-31-23-11-9-19(28)14-22(23)27(35)32(26)29-15-18-13-21(33(36)37)10-12-24(18)38-16-25(34)30-20-7-5-4-6-8-20/h4-15,17H,3,16H2,1-2H3,(H,30,34)/t17-/m0/s1
• InChIKey: NPSIIZUJOKYYTG-KRWDZBQOSA-N
• XLogP: 5.48
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.42
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-phenylacetamide (CID 126323045) is 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-phenylacetamide is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1.

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

The InChIKey is NPSIIZUJOKYYTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H24BrN5O5/c1-3-17(2)26-31-23-11-9-19(28)14-22(23)27(35)32(26)29-15-18-13-21(33(36)37)10-12-24(18)38-16-25(34)30-20-7-5-4-6-8-20/h4-15,17H,3,16H2,1-2H3,(H,30,34)/t17-/m0/s1.

What are the key properties of 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-phenylacetamide?

2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-phenylacetamide has a molecular weight of 578.42 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 126323045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).