2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile

C27H21Br2N5O4 — CID 126316480

About 2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile

2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile (PubChem CID 126316480) has the molecular formula C27H21Br2N5O4 and a molecular weight of 639.30 g/mol. Its IUPAC name is 2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
• PubChem CID: 126316480
• Molecular Formula: C27H21Br2N5O4
• Molecular Weight: 639.30 g/mol
• Exact Mass: 637.00
• IUPAC Name: 2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccccc1C#N
• InChI: InChI=1S/C27H21Br2N5O4/c1-3-16(2)26-32-23-9-8-20(28)11-22(23)27(35)33(26)31-14-19-10-21(29)12-24(34(36)37)25(19)38-15-18-7-5-4-6-17(18)13-30/h4-12,14,16H,3,15H2,1-2H3/t16-/m1/s1
• InChIKey: AFFLNDOYNNOHEF-MRXNPFEDSA-N
• XLogP: 6.68
• TPSA: 123.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.30
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
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-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile (CID 126316480) is 2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccccc1C#N.

What is the InChIKey of 2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile?

The InChIKey is AFFLNDOYNNOHEF-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H21Br2N5O4/c1-3-16(2)26-32-23-9-8-20(28)11-22(23)27(35)33(26)31-14-19-10-21(29)12-24(34(36)37)25(19)38-15-18-7-5-4-6-17(18)13-30/h4-12,14,16H,3,15H2,1-2H3/t16-/m1/s1.

What are the key properties of 2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile?

2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile has a molecular weight of 639.30 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126316480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).