1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione

C21H16Cl2N8O4 — CID 22143089

About 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione

1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione (PubChem CID 22143089) has the molecular formula C21H16Cl2N8O4 and a molecular weight of 515.32 g/mol. Its IUPAC name is 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione
• PubChem CID: 22143089
• Molecular Formula: C21H16Cl2N8O4
• Molecular Weight: 515.32 g/mol
• Exact Mass: 514.07
• IUPAC Name: 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione
• SMILES: Nc1nc(NCCNc2ncc(N3C(=O)C=CC3=O)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H16Cl2N8O4/c22-11-1-2-12(13(23)9-11)19-15(30-17(32)5-6-18(30)33)10-27-21(29-19)26-8-7-25-16-4-3-14(31(34)35)20(24)28-16/h1-6,9-10H,7-8H2,(H3,24,25,28)(H,26,27,29)
• InChIKey: IMQUFEGSDGBHHE-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 169.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.32
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione?

The IUPAC name of 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione (CID 22143089) is 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione?

The canonical SMILES for 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione is Nc1nc(NCCNc2ncc(N3C(=O)C=CC3=O)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-].

What is the InChIKey of 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione?

The InChIKey is IMQUFEGSDGBHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N8O4/c22-11-1-2-12(13(23)9-11)19-15(30-17(32)5-6-18(30)33)10-27-21(29-19)26-8-7-25-16-4-3-14(31(34)35)20(24)28-16/h1-6,9-10H,7-8H2,(H3,24,25,28)(H,26,27,29).

What are the key properties of 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione?

1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione has a molecular weight of 515.32 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione is sourced from PubChem (CID 22143089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).