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

C23H22Br2N4O6 — CID 126323460

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

methyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate (PubChem CID 126323460) has the molecular formula C23H22Br2N4O6 and a molecular weight of 610.26 g/mol. Its IUPAC name is methyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
• PubChem CID: 126323460
• Molecular Formula: C23H22Br2N4O6
• Molecular Weight: 610.26 g/mol
• Exact Mass: 607.99
• IUPAC Name: methyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H22Br2N4O6/c1-5-12(2)21-27-18-7-6-15(24)10-16(18)22(30)28(21)26-11-14-8-17(25)20(19(9-14)29(32)33)35-13(3)23(31)34-4/h6-13H,5H2,1-4H3/t12-,13-/m1/s1
• InChIKey: PSEBKJYSXQKTJM-CHWSQXEVSA-N
• XLogP: 5.17
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.26
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate (CID 126323460) is methyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate.

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

The canonical SMILES for methyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1.

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

The InChIKey is PSEBKJYSXQKTJM-CHWSQXEVSA-N. The full InChI is InChI=1S/C23H22Br2N4O6/c1-5-12(2)21-27-18-7-6-15(24)10-16(18)22(30)28(21)26-11-14-8-17(25)20(19(9-14)29(32)33)35-13(3)23(31)34-4/h6-13H,5H2,1-4H3/t12-,13-/m1/s1.

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

methyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate has a molecular weight of 610.26 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126323460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).