[2-fluoro-6-[5-[4-[N'-(2-methoxyacetyl)oxycarbamimidoyl]-5-methylthiophen-2-yl]-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-2-yl]phenyl] 2-methoxyacetate

C31H31FN4O7S — CID 91367076

About [2-fluoro-6-[5-[4-[N'-(2-methoxyacetyl)oxycarbamimidoyl]-5-methylthiophen-2-yl]-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-2-yl]phenyl] 2-methoxyacetate

[2-fluoro-6-[5-[4-[N'-(2-methoxyacetyl)oxycarbamimidoyl]-5-methylthiophen-2-yl]-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-2-yl]phenyl] 2-methoxyacetate (PubChem CID 91367076) has the molecular formula C31H31FN4O7S and a molecular weight of 622.68 g/mol. Its IUPAC name is [2-fluoro-6-[5-[4-[N'-(2-methoxyacetyl)oxycarbamimidoyl]-5-methylthiophen-2-yl]-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-2-yl]phenyl] 2-methoxyacetate.

Molecular Properties

• Compound Name: [2-fluoro-6-[5-[4-[N'-(2-methoxyacetyl)oxycarbamimidoyl]-5-methylthiophen-2-yl]-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-2-yl]phenyl] 2-methoxyacetate
• PubChem CID: 91367076
• Molecular Formula: C31H31FN4O7S
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.19
• IUPAC Name: [2-fluoro-6-[5-[4-[N'-(2-methoxyacetyl)oxycarbamimidoyl]-5-methylthiophen-2-yl]-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-2-yl]phenyl] 2-methoxyacetate
• SMILES: COCC(=O)ON=C(N)c1cc(-c2c(C)nc(-c3cccc(F)c3OC(=O)COC)n(CCc3ccccc3)c2=O)sc1C
• InChI: InChI=1S/C31H31FN4O7S/c1-18-27(24-15-22(19(2)44-24)29(33)35-43-26(38)17-41-4)31(39)36(14-13-20-9-6-5-7-10-20)30(34-18)21-11-8-12-23(32)28(21)42-25(37)16-40-3/h5-12,15H,13-14,16-17H2,1-4H3,(H2,33,35)
• InChIKey: DOZLWAYNLQZJDS-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 144.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-[5-[4-[N'-(2-methoxyacetyl)oxycarbamimidoyl]-5-methylthiophen-2-yl]-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-2-yl]phenyl] 2-methoxyacetate?

The IUPAC name of [2-fluoro-6-[5-[4-[N'-(2-methoxyacetyl)oxycarbamimidoyl]-5-methylthiophen-2-yl]-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-2-yl]phenyl] 2-methoxyacetate (CID 91367076) is [2-fluoro-6-[5-[4-[N'-(2-methoxyacetyl)oxycarbamimidoyl]-5-methylthiophen-2-yl]-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-2-yl]phenyl] 2-methoxyacetate.

What is the SMILES notation for [2-fluoro-6-[5-[4-[N'-(2-methoxyacetyl)oxycarbamimidoyl]-5-methylthiophen-2-yl]-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-2-yl]phenyl] 2-methoxyacetate?

The canonical SMILES for [2-fluoro-6-[5-[4-[N'-(2-methoxyacetyl)oxycarbamimidoyl]-5-methylthiophen-2-yl]-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-2-yl]phenyl] 2-methoxyacetate is COCC(=O)ON=C(N)c1cc(-c2c(C)nc(-c3cccc(F)c3OC(=O)COC)n(CCc3ccccc3)c2=O)sc1C.

What is the InChIKey of [2-fluoro-6-[5-[4-[N'-(2-methoxyacetyl)oxycarbamimidoyl]-5-methylthiophen-2-yl]-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-2-yl]phenyl] 2-methoxyacetate?

The InChIKey is DOZLWAYNLQZJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O7S/c1-18-27(24-15-22(19(2)44-24)29(33)35-43-26(38)17-41-4)31(39)36(14-13-20-9-6-5-7-10-20)30(34-18)21-11-8-12-23(32)28(21)42-25(37)16-40-3/h5-12,15H,13-14,16-17H2,1-4H3,(H2,33,35).

What are the key properties of [2-fluoro-6-[5-[4-[N'-(2-methoxyacetyl)oxycarbamimidoyl]-5-methylthiophen-2-yl]-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-2-yl]phenyl] 2-methoxyacetate?

[2-fluoro-6-[5-[4-[N'-(2-methoxyacetyl)oxycarbamimidoyl]-5-methylthiophen-2-yl]-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-2-yl]phenyl] 2-methoxyacetate has a molecular weight of 622.68 g/mol, XLogP of 4.00, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-6-[5-[4-[N'-(2-methoxyacetyl)oxycarbamimidoyl]-5-methylthiophen-2-yl]-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-2-yl]phenyl] 2-methoxyacetate is sourced from PubChem (CID 91367076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).