methyl (2S)-2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate

C23H22Br2N4O6 — CID 126281093

About methyl (2S)-2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate

methyl (2S)-2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate (PubChem CID 126281093) has the molecular formula C23H22Br2N4O6 and a molecular weight of 610.26 g/mol. Its IUPAC name is methyl (2S)-2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
• PubChem CID: 126281093
• Molecular Formula: C23H22Br2N4O6
• Molecular Weight: 610.26 g/mol
• Exact Mass: 607.99
• IUPAC Name: methyl (2S)-2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
• SMILES: COC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H22Br2N4O6/c1-12(21(31)34-5)35-19-16(25)8-13(9-18(19)29(32)33)11-26-28-20(30)15-10-14(24)6-7-17(15)27-22(28)23(2,3)4/h6-12H,1-5H3/t12-/m0/s1
• InChIKey: GVCVUBCZUNIYDW-LBPRGKRZSA-N
• XLogP: 4.95
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.26
LogP ≤ 5	4.95
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 (2S)-2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate (CID 126281093) is methyl (2S)-2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate.

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

The canonical SMILES for methyl (2S)-2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate is COC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-].

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

The InChIKey is GVCVUBCZUNIYDW-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22Br2N4O6/c1-12(21(31)34-5)35-19-16(25)8-13(9-18(19)29(32)33)11-26-28-20(30)15-10-14(24)6-7-17(15)27-22(28)23(2,3)4/h6-12H,1-5H3/t12-/m0/s1.

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

methyl (2S)-2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate has a molecular weight of 610.26 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126281093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).