sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate

C32H33F2N3NaO5+ — CID 169427102

About sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate

sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate (PubChem CID 169427102) has the molecular formula C32H33F2N3NaO5+ and a molecular weight of 600.62 g/mol. Its IUPAC name is sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate.

Molecular Properties

• Compound Name: sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate
• PubChem CID: 169427102
• Molecular Formula: C32H33F2N3NaO5+
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.23
• IUPAC Name: sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate
• SMILES: COc1cccc(-c2c(C)n(Cc3c(C)cccc3F)c(=O)n(C[C@H](NCCCOC=O)c3ccccc3)c2=O)c1F.[Na+]
• InChI: InChI=1S/C32H33F2N3O5.Na/c1-21-10-7-14-26(33)25(21)18-36-22(2)29(24-13-8-15-28(41-3)30(24)34)31(39)37(32(36)40)19-27(23-11-5-4-6-12-23)35-16-9-17-42-20-38;/h4-8,10-15,20,27,35H,9,16-19H2,1-3H3;/q;+1/t27-;/m0./s1
• InChIKey: SWSMMUMPXBCSQQ-YCBFMBTMSA-N
• XLogP: 1.53
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate?

The IUPAC name of sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate (CID 169427102) is sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate.

What is the SMILES notation for sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate?

The canonical SMILES for sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate is COc1cccc(-c2c(C)n(Cc3c(C)cccc3F)c(=O)n(C[C@H](NCCCOC=O)c3ccccc3)c2=O)c1F.[Na+].

What is the InChIKey of sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate?

The InChIKey is SWSMMUMPXBCSQQ-YCBFMBTMSA-N. The full InChI is InChI=1S/C32H33F2N3O5.Na/c1-21-10-7-14-26(33)25(21)18-36-22(2)29(24-13-8-15-28(41-3)30(24)34)31(39)37(32(36)40)19-27(23-11-5-4-6-12-23)35-16-9-17-42-20-38;/h4-8,10-15,20,27,35H,9,16-19H2,1-3H3;/q;+1/t27-;/m0./s1.

What are the key properties of sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate?

sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate has a molecular weight of 600.62 g/mol, XLogP of 1.53, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate is sourced from PubChem (CID 169427102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).