4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid

C21H17N5O8 — CID 23486438

About 4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid

4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 23486438) has the molecular formula C21H17N5O8 and a molecular weight of 467.39 g/mol. Its IUPAC name is 4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid
• PubChem CID: 23486438
• Molecular Formula: C21H17N5O8
• Molecular Weight: 467.39 g/mol
• Exact Mass: 467.11
• IUPAC Name: 4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid
• SMILES: COC(=O)c1cc(Nc2ncnc(Nc3ccc(C(=O)O)cc3)c2[N+](=O)[O-])cc(C(=O)OC)c1
• InChI: InChI=1S/C21H17N5O8/c1-33-20(29)12-7-13(21(30)34-2)9-15(8-12)25-18-16(26(31)32)17(22-10-23-18)24-14-5-3-11(4-6-14)19(27)28/h3-10H,1-2H3,(H,27,28)(H2,22,23,24,25)
• InChIKey: NGXFHZJHJCUHNN-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 182.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.39
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid?

The IUPAC name of 4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 23486438) is 4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid?

The canonical SMILES for 4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid is COC(=O)c1cc(Nc2ncnc(Nc3ccc(C(=O)O)cc3)c2[N+](=O)[O-])cc(C(=O)OC)c1.

What is the InChIKey of 4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid?

The InChIKey is NGXFHZJHJCUHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O8/c1-33-20(29)12-7-13(21(30)34-2)9-15(8-12)25-18-16(26(31)32)17(22-10-23-18)24-14-5-3-11(4-6-14)19(27)28/h3-10H,1-2H3,(H,27,28)(H2,22,23,24,25).

What are the key properties of 4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid?

4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 467.39 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23486438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).