N-[3-[6-methyl-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propoxy]-1-pyrimidin-2-ylethanimine

C20H22N6O — CID 123461657

About N-[3-[6-methyl-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propoxy]-1-pyrimidin-2-ylethanimine

N-[3-[6-methyl-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propoxy]-1-pyrimidin-2-ylethanimine (PubChem CID 123461657) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is N-[3-[6-methyl-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propoxy]-1-pyrimidin-2-ylethanimine.

Molecular Properties

• Compound Name: N-[3-[6-methyl-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propoxy]-1-pyrimidin-2-ylethanimine
• PubChem CID: 123461657
• Molecular Formula: C20H22N6O
• Molecular Weight: 362.44 g/mol
• Exact Mass: 362.19
• IUPAC Name: N-[3-[6-methyl-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propoxy]-1-pyrimidin-2-ylethanimine
• SMILES: CC(=NOCCCc1cc(C)nc(-c2cccc(C)n2)n1)c1ncccn1
• InChI: InChI=1S/C20H22N6O/c1-14-7-4-9-18(23-14)20-24-15(2)13-17(25-20)8-5-12-27-26-16(3)19-21-10-6-11-22-19/h4,6-7,9-11,13H,5,8,12H2,1-3H3
• InChIKey: AFGIZNASTUGKIR-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 86.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.44
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-methyl-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propoxy]-1-pyrimidin-2-ylethanimine?

The IUPAC name of N-[3-[6-methyl-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propoxy]-1-pyrimidin-2-ylethanimine (CID 123461657) is N-[3-[6-methyl-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propoxy]-1-pyrimidin-2-ylethanimine.

What is the SMILES notation for N-[3-[6-methyl-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propoxy]-1-pyrimidin-2-ylethanimine?

The canonical SMILES for N-[3-[6-methyl-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propoxy]-1-pyrimidin-2-ylethanimine is CC(=NOCCCc1cc(C)nc(-c2cccc(C)n2)n1)c1ncccn1.

What is the InChIKey of N-[3-[6-methyl-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propoxy]-1-pyrimidin-2-ylethanimine?

The InChIKey is AFGIZNASTUGKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-14-7-4-9-18(23-14)20-24-15(2)13-17(25-20)8-5-12-27-26-16(3)19-21-10-6-11-22-19/h4,6-7,9-11,13H,5,8,12H2,1-3H3.

What are the key properties of N-[3-[6-methyl-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propoxy]-1-pyrimidin-2-ylethanimine?

N-[3-[6-methyl-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propoxy]-1-pyrimidin-2-ylethanimine has a molecular weight of 362.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-methyl-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propoxy]-1-pyrimidin-2-ylethanimine is sourced from PubChem (CID 123461657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).