2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate

C26H29N5O6 — CID 22533806

About 2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate

2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22533806) has the molecular formula C26H29N5O6 and a molecular weight of 507.55 g/mol. Its IUPAC name is 2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
• PubChem CID: 22533806
• Molecular Formula: C26H29N5O6
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.21
• IUPAC Name: 2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
• SMILES: CC(C)COC(=O)c1ccc(Nc2ncnc(Nc3ccc(C(=O)OCC(C)C)cc3)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C26H29N5O6/c1-16(2)13-36-25(32)18-5-9-20(10-6-18)29-23-22(31(34)35)24(28-15-27-23)30-21-11-7-19(8-12-21)26(33)37-14-17(3)4/h5-12,15-17H,13-14H2,1-4H3,(H2,27,28,29,30)
• InChIKey: JIMCSIDJBUNKJR-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 145.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate?

The IUPAC name of 2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate (CID 22533806) is 2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate.

What is the SMILES notation for 2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate?

The canonical SMILES for 2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate is CC(C)COC(=O)c1ccc(Nc2ncnc(Nc3ccc(C(=O)OCC(C)C)cc3)c2[N+](=O)[O-])cc1.

What is the InChIKey of 2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate?

The InChIKey is JIMCSIDJBUNKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6/c1-16(2)13-36-25(32)18-5-9-20(10-6-18)29-23-22(31(34)35)24(28-15-27-23)30-21-11-7-19(8-12-21)26(33)37-14-17(3)4/h5-12,15-17H,13-14H2,1-4H3,(H2,27,28,29,30).

What are the key properties of 2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate?

2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 507.55 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22533806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).