2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid

C21H22N4O9S — CID 22103229

About 2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid

2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid (PubChem CID 22103229) has the molecular formula C21H22N4O9S and a molecular weight of 506.49 g/mol. Its IUPAC name is 2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid
• PubChem CID: 22103229
• Molecular Formula: C21H22N4O9S
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid
• SMILES: CSc1nc(Oc2ccc(C#N)c(C(=O)OC(C)(C)C)c2)c([N+](=O)[O-])c(OC(C(=O)O)C(C)O)n1
• InChI: InChI=1S/C21H22N4O9S/c1-10(26)15(18(27)28)33-17-14(25(30)31)16(23-20(24-17)35-5)32-12-7-6-11(9-22)13(8-12)19(29)34-21(2,3)4/h6-8,10,15,26H,1-5H3,(H,27,28)
• InChIKey: SPWOVKHCUCNTRC-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 195.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid?

The IUPAC name of 2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid (CID 22103229) is 2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid?

The canonical SMILES for 2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid is CSc1nc(Oc2ccc(C#N)c(C(=O)OC(C)(C)C)c2)c([N+](=O)[O-])c(OC(C(=O)O)C(C)O)n1.

What is the InChIKey of 2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid?

The InChIKey is SPWOVKHCUCNTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O9S/c1-10(26)15(18(27)28)33-17-14(25(30)31)16(23-20(24-17)35-5)32-12-7-6-11(9-22)13(8-12)19(29)34-21(2,3)4/h6-8,10,15,26H,1-5H3,(H,27,28).

What are the key properties of 2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid?

2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid has a molecular weight of 506.49 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid is sourced from PubChem (CID 22103229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).