6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

C20H15Br2N3O5 — CID 126392586

About 6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 126392586) has the molecular formula C20H15Br2N3O5 and a molecular weight of 537.16 g/mol. Its IUPAC name is 6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
• PubChem CID: 126392586
• Molecular Formula: C20H15Br2N3O5
• Molecular Weight: 537.16 g/mol
• Exact Mass: 534.94
• IUPAC Name: 6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
• SMILES: Cc1ccc(COc2c(Br)cc(/C=C/c3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2Br)cc1
• InChI: InChI=1S/C20H15Br2N3O5/c1-11-2-4-12(5-3-11)10-30-18-14(21)8-13(9-15(18)22)6-7-16-17(25(28)29)19(26)24-20(27)23-16/h2-9H,10H2,1H3,(H2,23,24,26,27)/b7-6+
• InChIKey: JZIZEUNDYLYHTP-VOTSOKGWSA-N
• XLogP: 4.55
• TPSA: 118.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.16
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?

The IUPAC name of 6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 126392586) is 6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?

The canonical SMILES for 6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is Cc1ccc(COc2c(Br)cc(/C=C/c3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2Br)cc1.

What is the InChIKey of 6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?

The InChIKey is JZIZEUNDYLYHTP-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H15Br2N3O5/c1-11-2-4-12(5-3-11)10-30-18-14(21)8-13(9-15(18)22)6-7-16-17(25(28)29)19(26)24-20(27)23-16/h2-9H,10H2,1H3,(H2,23,24,26,27)/b7-6+.

What are the key properties of 6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?

6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 537.16 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 126392586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).