6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

C27H27F4N5O3 — CID 123518289

About 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 123518289) has the molecular formula C27H27F4N5O3 and a molecular weight of 545.54 g/mol. Its IUPAC name is 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
• PubChem CID: 123518289
• Molecular Formula: C27H27F4N5O3
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.21
• IUPAC Name: 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
• SMILES: [C-]#[N+]c1ccc(-c2nc(N3CCC(NC)CC3)n(CC(F)(F)F)c(=O)c2-c2ccc(OCCO)cc2)cc1F
• InChI: InChI=1S/C27H27F4N5O3/c1-32-19-9-11-35(12-10-19)26-34-24(18-5-8-22(33-2)21(28)15-18)23(25(38)36(26)16-27(29,30)31)17-3-6-20(7-4-17)39-14-13-37/h3-8,15,19,32,37H,9-14,16H2,1H3
• InChIKey: ARUHPRHRHHJBPP-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?

The IUPAC name of 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 123518289) is 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

What is the SMILES notation for 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?

The canonical SMILES for 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(NC)CC3)n(CC(F)(F)F)c(=O)c2-c2ccc(OCCO)cc2)cc1F.

What is the InChIKey of 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?

The InChIKey is ARUHPRHRHHJBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O3/c1-32-19-9-11-35(12-10-19)26-34-24(18-5-8-22(33-2)21(28)15-18)23(25(38)36(26)16-27(29,30)31)17-3-6-20(7-4-17)39-14-13-37/h3-8,15,19,32,37H,9-14,16H2,1H3.

What are the key properties of 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?

6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 545.54 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 123518289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).