6-N-[2-[[4-(2,4-dichlorophenyl)-5-piperazin-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

C21H23Cl2N9O2 — CID 18334985

About 6-N-[2-[[4-(2,4-dichlorophenyl)-5-piperazin-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

6-N-[2-[[4-(2,4-dichlorophenyl)-5-piperazin-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 18334985) has the molecular formula C21H23Cl2N9O2 and a molecular weight of 504.38 g/mol. Its IUPAC name is 6-N-[2-[[4-(2,4-dichlorophenyl)-5-piperazin-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

• Compound Name: 6-N-[2-[[4-(2,4-dichlorophenyl)-5-piperazin-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
• PubChem CID: 18334985
• Molecular Formula: C21H23Cl2N9O2
• Molecular Weight: 504.38 g/mol
• Exact Mass: 503.14
• IUPAC Name: 6-N-[2-[[4-(2,4-dichlorophenyl)-5-piperazin-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
• SMILES: Nc1nc(NCCNc2ncc(N3CCNCC3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H23Cl2N9O2/c22-13-1-2-14(15(23)11-13)19-17(31-9-7-25-8-10-31)12-28-21(30-19)27-6-5-26-18-4-3-16(32(33)34)20(24)29-18/h1-4,11-12,25H,5-10H2,(H3,24,26,29)(H,27,28,30)
• InChIKey: TVAYDTMVNRIGOO-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 147.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.38
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[[4-(2,4-dichlorophenyl)-5-piperazin-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?

The IUPAC name of 6-N-[2-[[4-(2,4-dichlorophenyl)-5-piperazin-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 18334985) is 6-N-[2-[[4-(2,4-dichlorophenyl)-5-piperazin-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

What is the SMILES notation for 6-N-[2-[[4-(2,4-dichlorophenyl)-5-piperazin-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?

The canonical SMILES for 6-N-[2-[[4-(2,4-dichlorophenyl)-5-piperazin-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is Nc1nc(NCCNc2ncc(N3CCNCC3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-].

What is the InChIKey of 6-N-[2-[[4-(2,4-dichlorophenyl)-5-piperazin-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?

The InChIKey is TVAYDTMVNRIGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N9O2/c22-13-1-2-14(15(23)11-13)19-17(31-9-7-25-8-10-31)12-28-21(30-19)27-6-5-26-18-4-3-16(32(33)34)20(24)29-18/h1-4,11-12,25H,5-10H2,(H3,24,26,29)(H,27,28,30).

What are the key properties of 6-N-[2-[[4-(2,4-dichlorophenyl)-5-piperazin-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?

6-N-[2-[[4-(2,4-dichlorophenyl)-5-piperazin-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 504.38 g/mol, XLogP of 3.27, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-[[4-(2,4-dichlorophenyl)-5-piperazin-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 18334985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).