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

C23H22Br2N4O3 — CID 126333567

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

2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetonitrile (PubChem CID 126333567) has the molecular formula C23H22Br2N4O3 and a molecular weight of 562.26 g/mol. Its IUPAC name is 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetonitrile
• PubChem CID: 126333567
• Molecular Formula: C23H22Br2N4O3
• Molecular Weight: 562.26 g/mol
• Exact Mass: 560.01
• IUPAC Name: 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetonitrile
• SMILES: CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC#N
• InChI: InChI=1S/C23H22Br2N4O3/c1-4-14(3)22-28-19-7-6-16(24)11-17(19)23(30)29(22)27-13-15-10-20(31-5-2)21(12-18(15)25)32-9-8-26/h6-7,10-14H,4-5,9H2,1-3H3/t14-/m1/s1
• InChIKey: SYTNPSMTZGBKIC-CQSZACIVSA-N
• XLogP: 5.62
• TPSA: 89.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.26
LogP ≤ 5	5.62
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-ethoxyphenoxy]acetonitrile?

The IUPAC name of 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetonitrile (CID 126333567) is 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetonitrile.

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

The canonical SMILES for 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetonitrile is CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC#N.

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

The InChIKey is SYTNPSMTZGBKIC-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22Br2N4O3/c1-4-14(3)22-28-19-7-6-16(24)11-17(19)23(30)29(22)27-13-15-10-20(31-5-2)21(12-18(15)25)32-9-8-26/h6-7,10-14H,4-5,9H2,1-3H3/t14-/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-ethoxyphenoxy]acetonitrile?

2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetonitrile has a molecular weight of 562.26 g/mol, XLogP of 5.62, 8 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-ethoxyphenoxy]acetonitrile is sourced from PubChem (CID 126333567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).