6-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

C20H15BrClN3O6 — CID 126324432

About 6-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 126324432) has the molecular formula C20H15BrClN3O6 and a molecular weight of 508.71 g/mol. Its IUPAC name is 6-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
• PubChem CID: 126324432
• Molecular Formula: C20H15BrClN3O6
• Molecular Weight: 508.71 g/mol
• Exact Mass: 506.98
• IUPAC Name: 6-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
• SMILES: COc1cc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C20H15BrClN3O6/c1-30-16-9-12(4-7-15-17(25(28)29)19(26)24-20(27)23-15)8-14(21)18(16)31-10-11-2-5-13(22)6-3-11/h2-9H,10H2,1H3,(H2,23,24,26,27)/b7-4-
• InChIKey: UQVATVSMPPZBPL-DAXSKMNVSA-N
• XLogP: 4.15
• TPSA: 127.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?

The IUPAC name of 6-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 126324432) is 6-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

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

The canonical SMILES for 6-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is COc1cc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1.

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

The InChIKey is UQVATVSMPPZBPL-DAXSKMNVSA-N. The full InChI is InChI=1S/C20H15BrClN3O6/c1-30-16-9-12(4-7-15-17(25(28)29)19(26)24-20(27)23-15)8-14(21)18(16)31-10-11-2-5-13(22)6-3-11/h2-9H,10H2,1H3,(H2,23,24,26,27)/b7-4-.

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

6-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 508.71 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 126324432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).