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

C24H25BrN4O7 — CID 126306499

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

methyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate (PubChem CID 126306499) has the molecular formula C24H25BrN4O7 and a molecular weight of 561.39 g/mol. Its IUPAC name is methyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
• PubChem CID: 126306499
• Molecular Formula: C24H25BrN4O7
• Molecular Weight: 561.39 g/mol
• Exact Mass: 560.09
• IUPAC Name: methyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
• SMILES: COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H25BrN4O7/c1-13(22(31)35-6)36-20-18(29(32)33)9-14(10-19(20)34-5)12-26-28-21(30)16-11-15(25)7-8-17(16)27-23(28)24(2,3)4/h7-13H,1-6H3/t13-/m1/s1
• InChIKey: YNJKLAQFWQTMMH-CYBMUJFWSA-N
• XLogP: 4.20
• TPSA: 135.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.39
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of methyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate (CID 126306499) is methyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate.

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

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

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

The InChIKey is YNJKLAQFWQTMMH-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H25BrN4O7/c1-13(22(31)35-6)36-20-18(29(32)33)9-14(10-19(20)34-5)12-26-28-21(30)16-11-15(25)7-8-17(16)27-23(28)24(2,3)4/h7-13H,1-6H3/t13-/m1/s1.

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

methyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate has a molecular weight of 561.39 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126306499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).