methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate

C21H20N4O8 — CID 126360148

About methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate

methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate (PubChem CID 126360148) has the molecular formula C21H20N4O8 and a molecular weight of 456.41 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
• PubChem CID: 126360148
• Molecular Formula: C21H20N4O8
• Molecular Weight: 456.41 g/mol
• Exact Mass: 456.13
• IUPAC Name: methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
• SMILES: CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC
• InChI: InChI=1S/C21H20N4O8/c1-4-32-17-10-13(9-16(25(29)30)18(17)33-12(2)20(27)31-3)11-22-24-19(26)14-7-5-6-8-15(14)23-21(24)28/h5-12H,4H2,1-3H3,(H,23,28)/t12-/m0/s1
• InChIKey: BERGVCMXOBFWKA-LBPRGKRZSA-N
• XLogP: 1.82
• TPSA: 155.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.41
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
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 (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate (CID 126360148) is methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate is CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate?

The InChIKey is BERGVCMXOBFWKA-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20N4O8/c1-4-32-17-10-13(9-16(25(29)30)18(17)33-12(2)20(27)31-3)11-22-24-19(26)14-7-5-6-8-15(14)23-21(24)28/h5-12H,4H2,1-3H3,(H,23,28)/t12-/m0/s1.

What are the key properties of methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate?

methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate has a molecular weight of 456.41 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126360148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).