3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione

C28H26FN5O4 — CID 173145712

About 3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione

3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione (PubChem CID 173145712) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is 3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione
• PubChem CID: 173145712
• Molecular Formula: C28H26FN5O4
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.20
• IUPAC Name: 3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione
• SMILES: CC(c1ccccc1)n1c(C=Cc2cnn(Cc3ccccc3F)c2)c([N+](=O)[O-])c(=O)n(C2CCC2)c1=O
• InChI: InChI=1S/C28H26FN5O4/c1-19(21-8-3-2-4-9-21)32-25(26(34(37)38)27(35)33(28(32)36)23-11-7-12-23)15-14-20-16-30-31(17-20)18-22-10-5-6-13-24(22)29/h2-6,8-10,13-17,19,23H,7,11-12,18H2,1H3
• InChIKey: RJYGVFYCRPKQBC-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 104.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione?

The IUPAC name of 3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione (CID 173145712) is 3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione is CC(c1ccccc1)n1c(C=Cc2cnn(Cc3ccccc3F)c2)c([N+](=O)[O-])c(=O)n(C2CCC2)c1=O.

What is the InChIKey of 3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione?

The InChIKey is RJYGVFYCRPKQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O4/c1-19(21-8-3-2-4-9-21)32-25(26(34(37)38)27(35)33(28(32)36)23-11-7-12-23)15-14-20-16-30-31(17-20)18-22-10-5-6-13-24(22)29/h2-6,8-10,13-17,19,23H,7,11-12,18H2,1H3.

What are the key properties of 3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione?

3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione has a molecular weight of 515.55 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 173145712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).