2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C16H17BrN4O4 — CID 6087904

About 2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 6087904) has the molecular formula C16H17BrN4O4 and a molecular weight of 409.24 g/mol. Its IUPAC name is 2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
• PubChem CID: 6087904
• Molecular Formula: C16H17BrN4O4
• Molecular Weight: 409.24 g/mol
• Exact Mass: 408.04
• IUPAC Name: 2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
• SMILES: CCN(CC)c1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1Br
• InChI: InChI=1S/C16H17BrN4O4/c1-3-20(4-2)12-7-5-10(9-11(12)17)6-8-13-18-15(22)14(21(24)25)16(23)19-13/h5-9H,3-4H2,1-2H3,(H2,18,19,22,23)/b8-6+
• InChIKey: QKZKZMDDXHWBCS-SOFGYWHQSA-N
• XLogP: 3.16
• TPSA: 112.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.24
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?

The IUPAC name of 2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 6087904) is 2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?

The canonical SMILES for 2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is CCN(CC)c1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1Br.

What is the InChIKey of 2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?

The InChIKey is QKZKZMDDXHWBCS-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H17BrN4O4/c1-3-20(4-2)12-7-5-10(9-11(12)17)6-8-13-18-15(22)14(21(24)25)16(23)19-13/h5-9H,3-4H2,1-2H3,(H2,18,19,22,23)/b8-6+.

What are the key properties of 2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?

2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 409.24 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 6087904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).