ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate

C24H28N8O5 — CID 22142463

About ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate

ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate (PubChem CID 22142463) has the molecular formula C24H28N8O5 and a molecular weight of 508.54 g/mol. Its IUPAC name is ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate
• PubChem CID: 22142463
• Molecular Formula: C24H28N8O5
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.22
• IUPAC Name: ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C24H28N8O5/c1-2-37-23(33)18-15-28-24(27-10-9-26-20-8-7-19(32(34)35)22(25)29-20)30-21(18)16-3-5-17(6-4-16)31-11-13-36-14-12-31/h3-8,15H,2,9-14H2,1H3,(H3,25,26,29)(H,27,28,30)
• InChIKey: AOJDZYGVUHQPEL-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 170.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate (CID 22142463) is ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(N2CCOCC2)cc1.

What is the InChIKey of ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate?

The InChIKey is AOJDZYGVUHQPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O5/c1-2-37-23(33)18-15-28-24(27-10-9-26-20-8-7-19(32(34)35)22(25)29-20)30-21(18)16-3-5-17(6-4-16)31-11-13-36-14-12-31/h3-8,15H,2,9-14H2,1H3,(H3,25,26,29)(H,27,28,30).

What are the key properties of ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate?

ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate has a molecular weight of 508.54 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 22142463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).