2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile

C22H20Br2N4O3 — CID 126341717

About 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile

2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 126341717) has the molecular formula C22H20Br2N4O3 and a molecular weight of 548.24 g/mol. Its IUPAC name is 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile
• PubChem CID: 126341717
• Molecular Formula: C22H20Br2N4O3
• Molecular Weight: 548.24 g/mol
• Exact Mass: 545.99
• IUPAC Name: 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)cc1Br
• InChI: InChI=1S/C22H20Br2N4O3/c1-4-13(2)21-27-18-6-5-15(23)10-16(18)22(29)28(21)26-12-14-9-19(30-3)20(11-17(14)24)31-8-7-25/h5-6,9-13H,4,8H2,1-3H3/t13-/m1/s1
• InChIKey: PDUFIQSORKGWDC-CYBMUJFWSA-N
• XLogP: 5.23
• TPSA: 89.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.24
LogP ≤ 5	5.23
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 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile?

The IUPAC name of 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile (CID 126341717) is 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile.

What is the SMILES notation for 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile?

The canonical SMILES for 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)cc1Br.

What is the InChIKey of 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile?

The InChIKey is PDUFIQSORKGWDC-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20Br2N4O3/c1-4-13(2)21-27-18-6-5-15(23)10-16(18)22(29)28(21)26-12-14-9-19(30-3)20(11-17(14)24)31-8-7-25/h5-6,9-13H,4,8H2,1-3H3/t13-/m1/s1.

What are the key properties of 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile?

2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 548.24 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 126341717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).