1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4,6-dichlorocyclohexa-1,5-dien-1-yl)pyrimidin-5-yl]-3-morpholin-4-ylpyrrolidine-2,5-dione

C25H27Cl2N9O5 — CID 23572777

About 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4,6-dichlorocyclohexa-1,5-dien-1-yl)pyrimidin-5-yl]-3-morpholin-4-ylpyrrolidine-2,5-dione

1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4,6-dichlorocyclohexa-1,5-dien-1-yl)pyrimidin-5-yl]-3-morpholin-4-ylpyrrolidine-2,5-dione (PubChem CID 23572777) has the molecular formula C25H27Cl2N9O5 and a molecular weight of 604.46 g/mol. Its IUPAC name is 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4,6-dichlorocyclohexa-1,5-dien-1-yl)pyrimidin-5-yl]-3-morpholin-4-ylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4,6-dichlorocyclohexa-1,5-dien-1-yl)pyrimidin-5-yl]-3-morpholin-4-ylpyrrolidine-2,5-dione
• PubChem CID: 23572777
• Molecular Formula: C25H27Cl2N9O5
• Molecular Weight: 604.46 g/mol
• Exact Mass: 603.15
• IUPAC Name: 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4,6-dichlorocyclohexa-1,5-dien-1-yl)pyrimidin-5-yl]-3-morpholin-4-ylpyrrolidine-2,5-dione
• SMILES: Nc1nc(NCCNc2ncc(N3C(=O)CC(N4CCOCC4)C3=O)c(C3=CCC(Cl)C=C3Cl)n2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H27Cl2N9O5/c26-14-1-2-15(16(27)11-14)22-19(35-21(37)12-18(24(35)38)34-7-9-41-10-8-34)13-31-25(33-22)30-6-5-29-20-4-3-17(36(39)40)23(28)32-20/h2-4,11,13-14,18H,1,5-10,12H2,(H3,28,29,32)(H,30,31,33)
• InChIKey: XDGSTKUDAZHBTE-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 181.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.46
LogP ≤ 5	2.37
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': 'alkyl_halide', '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-(4,6-dichlorocyclohexa-1,5-dien-1-yl)pyrimidin-5-yl]-3-morpholin-4-ylpyrrolidine-2,5-dione?

The IUPAC name of 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4,6-dichlorocyclohexa-1,5-dien-1-yl)pyrimidin-5-yl]-3-morpholin-4-ylpyrrolidine-2,5-dione (CID 23572777) is 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4,6-dichlorocyclohexa-1,5-dien-1-yl)pyrimidin-5-yl]-3-morpholin-4-ylpyrrolidine-2,5-dione.

What is the SMILES notation for 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4,6-dichlorocyclohexa-1,5-dien-1-yl)pyrimidin-5-yl]-3-morpholin-4-ylpyrrolidine-2,5-dione?

The canonical SMILES for 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4,6-dichlorocyclohexa-1,5-dien-1-yl)pyrimidin-5-yl]-3-morpholin-4-ylpyrrolidine-2,5-dione is Nc1nc(NCCNc2ncc(N3C(=O)CC(N4CCOCC4)C3=O)c(C3=CCC(Cl)C=C3Cl)n2)ccc1[N+](=O)[O-].

What is the InChIKey of 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4,6-dichlorocyclohexa-1,5-dien-1-yl)pyrimidin-5-yl]-3-morpholin-4-ylpyrrolidine-2,5-dione?

The InChIKey is XDGSTKUDAZHBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N9O5/c26-14-1-2-15(16(27)11-14)22-19(35-21(37)12-18(24(35)38)34-7-9-41-10-8-34)13-31-25(33-22)30-6-5-29-20-4-3-17(36(39)40)23(28)32-20/h2-4,11,13-14,18H,1,5-10,12H2,(H3,28,29,32)(H,30,31,33).

What are the key properties of 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4,6-dichlorocyclohexa-1,5-dien-1-yl)pyrimidin-5-yl]-3-morpholin-4-ylpyrrolidine-2,5-dione?

1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4,6-dichlorocyclohexa-1,5-dien-1-yl)pyrimidin-5-yl]-3-morpholin-4-ylpyrrolidine-2,5-dione has a molecular weight of 604.46 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4,6-dichlorocyclohexa-1,5-dien-1-yl)pyrimidin-5-yl]-3-morpholin-4-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 23572777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).