2-[(E)-2-(4-iodophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,5-diamine

C21H25IN8 — CID 163898504

About 2-[(E)-2-(4-iodophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,5-diamine

2-[(E)-2-(4-iodophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,5-diamine (PubChem CID 163898504) has the molecular formula C21H25IN8 and a molecular weight of 516.39 g/mol. Its IUPAC name is 2-[(E)-2-(4-iodophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 2-[(E)-2-(4-iodophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,5-diamine
• PubChem CID: 163898504
• Molecular Formula: C21H25IN8
• Molecular Weight: 516.39 g/mol
• Exact Mass: 516.12
• IUPAC Name: 2-[(E)-2-(4-iodophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,5-diamine
• SMILES: Cc1cc(Nc2nc(/C=C/c3ccc(I)cc3)nc(N3CCN(C)CC3)c2N)n[nH]1
• InChI: InChI=1S/C21H25IN8/c1-14-13-18(28-27-14)25-20-19(23)21(30-11-9-29(2)10-12-30)26-17(24-20)8-5-15-3-6-16(22)7-4-15/h3-8,13H,9-12,23H2,1-2H3,(H2,24,25,26,27,28)/b8-5+
• InChIKey: QHTUBDKKGOTKGV-VMPITWQZSA-N
• XLogP: 3.36
• TPSA: 98.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.39
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-iodophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,5-diamine?

The IUPAC name of 2-[(E)-2-(4-iodophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,5-diamine (CID 163898504) is 2-[(E)-2-(4-iodophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,5-diamine.

What is the SMILES notation for 2-[(E)-2-(4-iodophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,5-diamine?

The canonical SMILES for 2-[(E)-2-(4-iodophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,5-diamine is Cc1cc(Nc2nc(/C=C/c3ccc(I)cc3)nc(N3CCN(C)CC3)c2N)n[nH]1.

What is the InChIKey of 2-[(E)-2-(4-iodophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,5-diamine?

The InChIKey is QHTUBDKKGOTKGV-VMPITWQZSA-N. The full InChI is InChI=1S/C21H25IN8/c1-14-13-18(28-27-14)25-20-19(23)21(30-11-9-29(2)10-12-30)26-17(24-20)8-5-15-3-6-16(22)7-4-15/h3-8,13H,9-12,23H2,1-2H3,(H2,24,25,26,27,28)/b8-5+.

What are the key properties of 2-[(E)-2-(4-iodophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,5-diamine?

2-[(E)-2-(4-iodophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,5-diamine has a molecular weight of 516.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(4-iodophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 163898504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).