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

C19H12Br2FN3O5 — CID 126327210

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

6-[(Z)-2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 126327210) has the molecular formula C19H12Br2FN3O5 and a molecular weight of 541.13 g/mol. Its IUPAC name is 6-[(Z)-2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(Z)-2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
• PubChem CID: 126327210
• Molecular Formula: C19H12Br2FN3O5
• Molecular Weight: 541.13 g/mol
• Exact Mass: 538.91
• IUPAC Name: 6-[(Z)-2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
• SMILES: O=c1[nH]c(/C=C\c2cc(Br)c(OCc3ccccc3F)c(Br)c2)c([N+](=O)[O-])c(=O)[nH]1
• InChI: InChI=1S/C19H12Br2FN3O5/c20-12-7-10(5-6-15-16(25(28)29)18(26)24-19(27)23-15)8-13(21)17(12)30-9-11-3-1-2-4-14(11)22/h1-8H,9H2,(H2,23,24,26,27)/b6-5-
• InChIKey: DKVWETIEHBUGQQ-WAYWQWQTSA-N
• XLogP: 4.38
• 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	541.13
LogP ≤ 5	4.38
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-[(Z)-2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?

The IUPAC name of 6-[(Z)-2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 126327210) is 6-[(Z)-2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

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

The canonical SMILES for 6-[(Z)-2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is O=c1[nH]c(/C=C\c2cc(Br)c(OCc3ccccc3F)c(Br)c2)c([N+](=O)[O-])c(=O)[nH]1.

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

The InChIKey is DKVWETIEHBUGQQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C19H12Br2FN3O5/c20-12-7-10(5-6-15-16(25(28)29)18(26)24-19(27)23-15)8-13(21)17(12)30-9-11-3-1-2-4-14(11)22/h1-8H,9H2,(H2,23,24,26,27)/b6-5-.

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

6-[(Z)-2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 541.13 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 126327210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).