N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide

C25H21Cl2N7O3 — CID 22142687

About N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide

N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide (PubChem CID 22142687) has the molecular formula C25H21Cl2N7O3 and a molecular weight of 538.40 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
• PubChem CID: 22142687
• Molecular Formula: C25H21Cl2N7O3
• Molecular Weight: 538.40 g/mol
• Exact Mass: 537.11
• IUPAC Name: N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
• SMILES: O=C(NCc1cc(Cl)cc(Cl)c1)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1
• InChI: InChI=1S/C25H21Cl2N7O3/c26-19-11-16(12-20(27)13-19)14-32-24(35)18-3-1-17(2-4-18)22-7-8-29-25(33-22)30-10-9-28-23-6-5-21(15-31-23)34(36)37/h1-8,11-13,15H,9-10,14H2,(H,28,31)(H,32,35)(H,29,30,33)
• InChIKey: KDBCGQMNKNDCBN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 134.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.40
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide?

The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide (CID 22142687) is N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide?

The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide is O=C(NCc1cc(Cl)cc(Cl)c1)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1.

What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide?

The InChIKey is KDBCGQMNKNDCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N7O3/c26-19-11-16(12-20(27)13-19)14-32-24(35)18-3-1-17(2-4-18)22-7-8-29-25(33-22)30-10-9-28-23-6-5-21(15-31-23)34(36)37/h1-8,11-13,15H,9-10,14H2,(H,28,31)(H,32,35)(H,29,30,33).

What are the key properties of N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide?

N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide has a molecular weight of 538.40 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dichlorophenyl)methyl]-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 22142687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).