ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

C24H27N7O5 — CID 69311392

About ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 69311392) has the molecular formula C24H27N7O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
• PubChem CID: 69311392
• Molecular Formula: C24H27N7O5
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.21
• IUPAC Name: ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccccc1N1CCOCC1
• InChI: InChI=1S/C24H27N7O5/c1-2-36-23(32)19-16-28-24(26-10-9-25-21-8-7-17(15-27-21)31(33)34)29-22(19)18-5-3-4-6-20(18)30-11-13-35-14-12-30/h3-8,15-16H,2,9-14H2,1H3,(H,25,27)(H,26,28,29)
• InChIKey: FJCXVOSAPQBQGV-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 144.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (CID 69311392) is ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccccc1N1CCOCC1.

What is the InChIKey of ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?

The InChIKey is FJCXVOSAPQBQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O5/c1-2-36-23(32)19-16-28-24(26-10-9-25-21-8-7-17(15-27-21)31(33)34)29-22(19)18-5-3-4-6-20(18)30-11-13-35-14-12-30/h3-8,15-16H,2,9-14H2,1H3,(H,25,27)(H,26,28,29).

What are the key properties of ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?

ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 493.52 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 69311392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).