[2-[2-[[2-(diethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxopyrimidin-5-yl] methanesulfonate

C23H30FN5O7S — CID 57396807

About [2-[2-[[2-(diethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxopyrimidin-5-yl] methanesulfonate

[2-[2-[[2-(diethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxopyrimidin-5-yl] methanesulfonate (PubChem CID 57396807) has the molecular formula C23H30FN5O7S and a molecular weight of 539.59 g/mol. Its IUPAC name is [2-[2-[[2-(diethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxopyrimidin-5-yl] methanesulfonate.

Molecular Properties

• Compound Name: [2-[2-[[2-(diethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxopyrimidin-5-yl] methanesulfonate
• PubChem CID: 57396807
• Molecular Formula: C23H30FN5O7S
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.18
• IUPAC Name: [2-[2-[[2-(diethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxopyrimidin-5-yl] methanesulfonate
• SMILES: CCN(CC)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(OS(C)(=O)=O)c(=O)n1C
• InChI: InChI=1S/C23H30FN5O7S/c1-7-29(8-2)21(33)19(31)27-23(3,4)22-26-16(17(20(32)28(22)5)36-37(6,34)35)18(30)25-13-14-9-11-15(24)12-10-14/h9-12H,7-8,13H2,1-6H3,(H,25,30)(H,27,31)
• InChIKey: VOUSXDWTPJMJHA-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 156.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-(diethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxopyrimidin-5-yl] methanesulfonate?

The IUPAC name of [2-[2-[[2-(diethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxopyrimidin-5-yl] methanesulfonate (CID 57396807) is [2-[2-[[2-(diethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxopyrimidin-5-yl] methanesulfonate.

What is the SMILES notation for [2-[2-[[2-(diethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxopyrimidin-5-yl] methanesulfonate?

The canonical SMILES for [2-[2-[[2-(diethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxopyrimidin-5-yl] methanesulfonate is CCN(CC)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(OS(C)(=O)=O)c(=O)n1C.

What is the InChIKey of [2-[2-[[2-(diethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxopyrimidin-5-yl] methanesulfonate?

The InChIKey is VOUSXDWTPJMJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O7S/c1-7-29(8-2)21(33)19(31)27-23(3,4)22-26-16(17(20(32)28(22)5)36-37(6,34)35)18(30)25-13-14-9-11-15(24)12-10-14/h9-12H,7-8,13H2,1-6H3,(H,25,30)(H,27,31).

What are the key properties of [2-[2-[[2-(diethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxopyrimidin-5-yl] methanesulfonate?

[2-[2-[[2-(diethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxopyrimidin-5-yl] methanesulfonate has a molecular weight of 539.59 g/mol, XLogP of 0.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[2-(diethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxopyrimidin-5-yl] methanesulfonate is sourced from PubChem (CID 57396807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).