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

C20H24N8O8S — CID 22102992

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

4-amino-2-[[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-oxobutanoic acid (PubChem CID 22102992) has the molecular formula C20H24N8O8S and a molecular weight of 536.53 g/mol. Its IUPAC name is 4-amino-2-[[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-oxobutanoic acid
• PubChem CID: 22102992
• Molecular Formula: C20H24N8O8S
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.14
• IUPAC Name: 4-amino-2-[[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-oxobutanoic acid
• SMILES: CN(C)c1cc(Oc2nc(S(C)(=O)=O)nc(NC(CC(N)=O)C(=O)O)c2[N+](=O)[O-])cc(C2=NCCN2)c1
• InChI: InChI=1S/C20H24N8O8S/c1-27(2)11-6-10(16-22-4-5-23-16)7-12(8-11)36-18-15(28(32)33)17(25-20(26-18)37(3,34)35)24-13(19(30)31)9-14(21)29/h6-8,13H,4-5,9H2,1-3H3,(H2,21,29)(H,22,23)(H,30,31)(H,24,25,26)
• InChIKey: QBCYKMWPRCGDMZ-UHFFFAOYSA-N
• XLogP: -0.26
• TPSA: 232.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 4-amino-2-[[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-oxobutanoic acid (CID 22102992) is 4-amino-2-[[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is QBCYKMWPRCGDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O8S/c1-27(2)11-6-10(16-22-4-5-23-16)7-12(8-11)36-18-15(28(32)33)17(25-20(26-18)37(3,34)35)24-13(19(30)31)9-14(21)29/h6-8,13H,4-5,9H2,1-3H3,(H2,21,29)(H,22,23)(H,30,31)(H,24,25,26).

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

4-amino-2-[[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-oxobutanoic acid has a molecular weight of 536.53 g/mol, XLogP of -0.26, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22102992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).