ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate

C20H26BrN4O7P — CID 86667762

About ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate

ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate (PubChem CID 86667762) has the molecular formula C20H26BrN4O7P and a molecular weight of 545.33 g/mol. Its IUPAC name is ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate
• PubChem CID: 86667762
• Molecular Formula: C20H26BrN4O7P
• Molecular Weight: 545.33 g/mol
• Exact Mass: 544.07
• IUPAC Name: ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate
• SMILES: CCOC(=O)N(Cc1ccc(CP(=O)(OCC)OCC)cc1)c1cc(Br)nc(N)c1[N+](=O)[O-]
• InChI: InChI=1S/C20H26BrN4O7P/c1-4-30-20(26)24(16-11-17(21)23-19(22)18(16)25(27)28)12-14-7-9-15(10-8-14)13-33(29,31-5-2)32-6-3/h7-11H,4-6,12-13H2,1-3H3,(H2,22,23)
• InChIKey: DXBMJPYQFGBAGP-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 147.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.33
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate?

The IUPAC name of ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate (CID 86667762) is ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate.

What is the SMILES notation for ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate?

The canonical SMILES for ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate is CCOC(=O)N(Cc1ccc(CP(=O)(OCC)OCC)cc1)c1cc(Br)nc(N)c1[N+](=O)[O-].

What is the InChIKey of ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate?

The InChIKey is DXBMJPYQFGBAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN4O7P/c1-4-30-20(26)24(16-11-17(21)23-19(22)18(16)25(27)28)12-14-7-9-15(10-8-14)13-33(29,31-5-2)32-6-3/h7-11H,4-6,12-13H2,1-3H3,(H2,22,23).

What are the key properties of ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate?

ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate has a molecular weight of 545.33 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 86667762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).