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

C28H26BrClN4O4 — CID 126327260

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

2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126327260) has the molecular formula C28H26BrClN4O4 and a molecular weight of 597.90 g/mol. Its IUPAC name is 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126327260
• Molecular Formula: C28H26BrClN4O4
• Molecular Weight: 597.90 g/mol
• Exact Mass: 596.08
• IUPAC Name: 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)Nc2ccccc2)c(OC)c1
• InChI: InChI=1S/C28H26BrClN4O4/c1-4-17(2)27-33-23-11-10-19(29)14-21(23)28(36)34(27)31-15-18-12-22(30)26(24(13-18)37-3)38-16-25(35)32-20-8-6-5-7-9-20/h5-15,17H,4,16H2,1-3H3,(H,32,35)/t17-/m0/s1
• InChIKey: DPTSKJUJUSLPBW-KRWDZBQOSA-N
• XLogP: 6.23
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.90
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-chloro-6-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide (CID 126327260) is 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)Nc2ccccc2)c(OC)c1.

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

The InChIKey is DPTSKJUJUSLPBW-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26BrClN4O4/c1-4-17(2)27-33-23-11-10-19(29)14-21(23)28(36)34(27)31-15-18-12-22(30)26(24(13-18)37-3)38-16-25(35)32-20-8-6-5-7-9-20/h5-15,17H,4,16H2,1-3H3,(H,32,35)/t17-/m0/s1.

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

2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 597.90 g/mol, XLogP of 6.23, 9 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-chloro-6-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126327260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).