3-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-(3-phenoxypropylamino)pyrimidin-4-yl]phenol

C53H51N15O8 — CID 158213693

About 3-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-(3-phenoxypropylamino)pyrimidin-4-yl]phenol

3-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-(3-phenoxypropylamino)pyrimidin-4-yl]phenol (PubChem CID 158213693) has the molecular formula C53H51N15O8 and a molecular weight of 1026.09 g/mol. Its IUPAC name is 3-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-(3-phenoxypropylamino)pyrimidin-4-yl]phenol.

Molecular Properties

• Compound Name: 3-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-(3-phenoxypropylamino)pyrimidin-4-yl]phenol
• PubChem CID: 158213693
• Molecular Formula: C53H51N15O8
• Molecular Weight: 1026.09 g/mol
• Exact Mass: 1025.40
• IUPAC Name: 3-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-(3-phenoxypropylamino)pyrimidin-4-yl]phenol
• SMILES: O=[N+]([O-])c1ccc(NCCNc2nccc(-c3ccc(O)cc3)n2)nc1.O=[N+]([O-])c1ccc(NCCNc2nccc(-c3cccc(O)c3)n2)nc1.Oc1ccc(-c2ccnc(NCCCOc3ccccc3)n2)cc1
• InChI: InChI=1S/C19H19N3O2.2C17H16N6O3/c23-16-9-7-15(8-10-16)18-11-13-21-19(22-18)20-12-4-14-24-17-5-2-1-3-6-17;24-14-4-1-12(2-5-14)15-7-8-19-17(22-15)20-10-9-18-16-6-3-13(11-21-16)23(25)26;24-14-3-1-2-12(10-14)15-6-7-19-17(22-15)20-9-8-18-16-5-4-13(11-21-16)23(25)26/h1-3,5-11,13,23H,4,12,14H2,(H,20,21,22);1-8,11,24H,9-10H2,(H,18,21)(H,19,20,22);1-7,10-11,24H,8-9H2,(H,18,21)(H,19,20,22)
• InChIKey: GCJOBEWFTAJBLU-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 319.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1026.09
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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 3-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-(3-phenoxypropylamino)pyrimidin-4-yl]phenol?

The IUPAC name of 3-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-(3-phenoxypropylamino)pyrimidin-4-yl]phenol (CID 158213693) is 3-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-(3-phenoxypropylamino)pyrimidin-4-yl]phenol.

What is the SMILES notation for 3-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-(3-phenoxypropylamino)pyrimidin-4-yl]phenol?

The canonical SMILES for 3-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-(3-phenoxypropylamino)pyrimidin-4-yl]phenol is O=[N+]([O-])c1ccc(NCCNc2nccc(-c3ccc(O)cc3)n2)nc1.O=[N+]([O-])c1ccc(NCCNc2nccc(-c3cccc(O)c3)n2)nc1.Oc1ccc(-c2ccnc(NCCCOc3ccccc3)n2)cc1.

What is the InChIKey of 3-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-(3-phenoxypropylamino)pyrimidin-4-yl]phenol?

The InChIKey is GCJOBEWFTAJBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2.2C17H16N6O3/c23-16-9-7-15(8-10-16)18-11-13-21-19(22-18)20-12-4-14-24-17-5-2-1-3-6-17;24-14-4-1-12(2-5-14)15-7-8-19-17(22-15)20-10-9-18-16-6-3-13(11-21-16)23(25)26;24-14-3-1-2-12(10-14)15-6-7-19-17(22-15)20-9-8-18-16-5-4-13(11-21-16)23(25)26/h1-3,5-11,13,23H,4,12,14H2,(H,20,21,22);1-8,11,24H,9-10H2,(H,18,21)(H,19,20,22);1-7,10-11,24H,8-9H2,(H,18,21)(H,19,20,22).

What are the key properties of 3-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-(3-phenoxypropylamino)pyrimidin-4-yl]phenol?

3-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-(3-phenoxypropylamino)pyrimidin-4-yl]phenol has a molecular weight of 1026.09 g/mol, XLogP of 9.08, 21 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenol;4-[2-(3-phenoxypropylamino)pyrimidin-4-yl]phenol is sourced from PubChem (CID 158213693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).