6-N-[2-(2-fluorophenoxy)ethyl]-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine

C₁₉H₂₆FN₅O — CID 151226842

About 6-N-[2-(2-fluorophenoxy)ethyl]-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine

6-N-[2-(2-fluorophenoxy)ethyl]-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 151226842) has the molecular formula C₁₉H₂₆FN₅O and a molecular weight of 359.45 g/mol. Its IUPAC name is 6-N-[2-(2-fluorophenoxy)ethyl]-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[2-(2-fluorophenoxy)ethyl]-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine
• PubChem CID: 151226842
• Molecular Formula: C₁₉H₂₆FN₅O
• Molecular Weight: 359.45 g/mol
• Exact Mass: 359.21
• IUPAC Name: 6-N-[2-(2-fluorophenoxy)ethyl]-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine
• SMILES: CN(CC1CCNCC1)c1cc(NCCOc2ccccc2F)ncn1
• InChI: InChI=1S/C19H26FN5O/c1-25(13-15-6-8-21-9-7-15)19-12-18(23-14-24-19)22-10-11-26-17-5-3-2-4-16(17)20/h2-5,12,14-15,21H,6-11,13H2,1H3,(H,22,23,24)
• InChIKey: NNLJXMZXVUAYTJ-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.45
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(2-fluorophenoxy)ethyl]-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine?

The IUPAC name of 6-N-[2-(2-fluorophenoxy)ethyl]-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine (CID 151226842) is 6-N-[2-(2-fluorophenoxy)ethyl]-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-[2-(2-fluorophenoxy)ethyl]-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine?

The canonical SMILES for 6-N-[2-(2-fluorophenoxy)ethyl]-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine is CN(CC1CCNCC1)c1cc(NCCOc2ccccc2F)ncn1.

What is the InChIKey of 6-N-[2-(2-fluorophenoxy)ethyl]-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine?

The InChIKey is NNLJXMZXVUAYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O/c1-25(13-15-6-8-21-9-7-15)19-12-18(23-14-24-19)22-10-11-26-17-5-3-2-4-16(17)20/h2-5,12,14-15,21H,6-11,13H2,1H3,(H,22,23,24).

What are the key properties of 6-N-[2-(2-fluorophenoxy)ethyl]-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine?

6-N-[2-(2-fluorophenoxy)ethyl]-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 359.45 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-(2-fluorophenoxy)ethyl]-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 151226842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151226842 — identifiers, structure, computed properties (public domain)

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