N'-[5-imidazol-1-yl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

C25H28N10O2 — CID 18335005

About N'-[5-imidazol-1-yl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

N'-[5-imidazol-1-yl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 18335005) has the molecular formula C25H28N10O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is N'-[5-imidazol-1-yl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[5-imidazol-1-yl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
• PubChem CID: 18335005
• Molecular Formula: C25H28N10O2
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.24
• IUPAC Name: N'-[5-imidazol-1-yl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
• SMILES: CN1CCN(c2ccc(-c3nc(NCCNc4ccc([N+](=O)[O-])cn4)ncc3-n3ccnc3)cc2)CC1
• InChI: InChI=1S/C25H28N10O2/c1-32-12-14-33(15-13-32)20-4-2-19(3-5-20)24-22(34-11-10-26-18-34)17-30-25(31-24)28-9-8-27-23-7-6-21(16-29-23)35(36)37/h2-7,10-11,16-18H,8-9,12-15H2,1H3,(H,27,29)(H,28,30,31)
• InChIKey: NARWOOIFCKGWLM-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'-[5-imidazol-1-yl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?

The IUPAC name of N'-[5-imidazol-1-yl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (CID 18335005) is N'-[5-imidazol-1-yl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.

What is the SMILES notation for N'-[5-imidazol-1-yl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?

The canonical SMILES for N'-[5-imidazol-1-yl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is CN1CCN(c2ccc(-c3nc(NCCNc4ccc([N+](=O)[O-])cn4)ncc3-n3ccnc3)cc2)CC1.

What is the InChIKey of N'-[5-imidazol-1-yl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?

The InChIKey is NARWOOIFCKGWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N10O2/c1-32-12-14-33(15-13-32)20-4-2-19(3-5-20)24-22(34-11-10-26-18-34)17-30-25(31-24)28-9-8-27-23-7-6-21(16-29-23)35(36)37/h2-7,10-11,16-18H,8-9,12-15H2,1H3,(H,27,29)(H,28,30,31).

What are the key properties of N'-[5-imidazol-1-yl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?

N'-[5-imidazol-1-yl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 500.57 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-imidazol-1-yl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 18335005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).