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

C16H17BrN4O4 — CID 6087904

IUPAC2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCCN(CC)c1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1Br
InChIInChI=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+
InChIKeyQKZKZMDDXHWBCS-SOFGYWHQSA-N
MW409.24 g/mol
LogP3.16
Rot. Bonds6

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 Name2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID6087904
Molecular FormulaC16H17BrN4O4
Molecular Weight409.24 g/mol
Exact Mass408.04
IUPAC Name2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCCN(CC)c1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1Br
InChIInChI=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+
InChIKeyQKZKZMDDXHWBCS-SOFGYWHQSA-N
XLogP3.16
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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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).