2-[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid

C21H26N6O10S2 — CID 22103198

About 2-[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid

2-[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid (PubChem CID 22103198) has the molecular formula C21H26N6O10S2 and a molecular weight of 586.61 g/mol. Its IUPAC name is 2-[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid.

Molecular Properties

• Compound Name: 2-[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid
• PubChem CID: 22103198
• Molecular Formula: C21H26N6O10S2
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.12
• IUPAC Name: 2-[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid
• SMILES: CN(C)c1cc(Oc2nc(S(C)(=O)=O)nc(OC(CCS(C)(=O)=O)C(=O)O)c2[N+](=O)[O-])cc(C2=NCCN2)c1
• InChI: InChI=1S/C21H26N6O10S2/c1-26(2)13-9-12(17-22-6-7-23-17)10-14(11-13)36-18-16(27(30)31)19(25-21(24-18)39(4,34)35)37-15(20(28)29)5-8-38(3,32)33/h9-11,15H,5-8H2,1-4H3,(H,22,23)(H,28,29)
• InChIKey: WUXKXPIDUWPJIE-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 220.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid?

The IUPAC name of 2-[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid (CID 22103198) is 2-[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid.

What is the SMILES notation for 2-[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid?

The canonical SMILES for 2-[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid is CN(C)c1cc(Oc2nc(S(C)(=O)=O)nc(OC(CCS(C)(=O)=O)C(=O)O)c2[N+](=O)[O-])cc(C2=NCCN2)c1.

What is the InChIKey of 2-[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid?

The InChIKey is WUXKXPIDUWPJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O10S2/c1-26(2)13-9-12(17-22-6-7-23-17)10-14(11-13)36-18-16(27(30)31)19(25-21(24-18)39(4,34)35)37-15(20(28)29)5-8-38(3,32)33/h9-11,15H,5-8H2,1-4H3,(H,22,23)(H,28,29).

What are the key properties of 2-[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid?

2-[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid has a molecular weight of 586.61 g/mol, XLogP of 0.26, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 22103198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).