methyl 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetate

C26H24BrN3O4 — CID 126319878

About methyl 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetate

methyl 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetate (PubChem CID 126319878) has the molecular formula C26H24BrN3O4 and a molecular weight of 522.40 g/mol. Its IUPAC name is methyl 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetate
• PubChem CID: 126319878
• Molecular Formula: C26H24BrN3O4
• Molecular Weight: 522.40 g/mol
• Exact Mass: 521.10
• IUPAC Name: methyl 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetate
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)OC)ccc2ccccc12
• InChI: InChI=1S/C26H24BrN3O4/c1-4-16(2)25-29-22-11-10-18(27)13-20(22)26(32)30(25)28-14-21-19-8-6-5-7-17(19)9-12-23(21)34-15-24(31)33-3/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1
• InChIKey: CZYJSKOJKRBJKM-INIZCTEOSA-N
• XLogP: 5.26
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.40
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
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 methyl 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetate?

The IUPAC name of methyl 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetate (CID 126319878) is methyl 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetate.

What is the SMILES notation for methyl 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetate?

The canonical SMILES for methyl 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetate is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)OC)ccc2ccccc12.

What is the InChIKey of methyl 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetate?

The InChIKey is CZYJSKOJKRBJKM-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24BrN3O4/c1-4-16(2)25-29-22-11-10-18(27)13-20(22)26(32)30(25)28-14-21-19-8-6-5-7-17(19)9-12-23(21)34-15-24(31)33-3/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1.

What are the key properties of methyl 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetate?

methyl 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetate has a molecular weight of 522.40 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetate is sourced from PubChem (CID 126319878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).