3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione

C30H24FN5O5 — CID 87725576

About 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione

3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione (PubChem CID 87725576) has the molecular formula C30H24FN5O5 and a molecular weight of 553.55 g/mol. Its IUPAC name is 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
• PubChem CID: 87725576
• Molecular Formula: C30H24FN5O5
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.18
• IUPAC Name: 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
• SMILES: COc1ccc(Cn2c(/C=C/c3cnn(-c4ccccc4)c3)c([N+](=O)[O-])c(=O)n(C(F)c3ccccc3)c2=O)cc1
• InChI: InChI=1S/C30H24FN5O5/c1-41-25-15-12-21(13-16-25)19-33-26(17-14-22-18-32-34(20-22)24-10-6-3-7-11-24)27(36(39)40)29(37)35(30(33)38)28(31)23-8-4-2-5-9-23/h2-18,20,28H,19H2,1H3/b17-14+
• InChIKey: QRMPWGLVGVKDAY-SAPNQHFASA-N
• XLogP: 4.85
• TPSA: 114.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione?

The IUPAC name of 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione (CID 87725576) is 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione?

The canonical SMILES for 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione is COc1ccc(Cn2c(/C=C/c3cnn(-c4ccccc4)c3)c([N+](=O)[O-])c(=O)n(C(F)c3ccccc3)c2=O)cc1.

What is the InChIKey of 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione?

The InChIKey is QRMPWGLVGVKDAY-SAPNQHFASA-N. The full InChI is InChI=1S/C30H24FN5O5/c1-41-25-15-12-21(13-16-25)19-33-26(17-14-22-18-32-34(20-22)24-10-6-3-7-11-24)27(36(39)40)29(37)35(30(33)38)28(31)23-8-4-2-5-9-23/h2-18,20,28H,19H2,1H3/b17-14+.

What are the key properties of 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione?

3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione has a molecular weight of 553.55 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 87725576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).