3-[6-(1-ethylpiperidin-4-yl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide

C28H33N7O3 — CID 135671132

About 3-[6-(1-ethylpiperidin-4-yl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide

3-[6-(1-ethylpiperidin-4-yl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide (PubChem CID 135671132) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[6-(1-ethylpiperidin-4-yl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[6-(1-ethylpiperidin-4-yl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide
• PubChem CID: 135671132
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: 3-[6-(1-ethylpiperidin-4-yl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(O)c(Oc2cc(C3CCN(CC)CC3)nc(Oc3cccc(C4=NCCN4C)c3)n2)c1
• InChI: InChI=1S/C28H33N7O3/c1-3-35-12-9-18(10-13-35)22-17-25(38-24-16-19(26(29)30)7-8-23(24)36)33-28(32-22)37-21-6-4-5-20(15-21)27-31-11-14-34(27)2/h4-8,15-18,36H,3,9-14H2,1-2H3,(H3,29,30)
• InChIKey: LCHFFTJCFXVNLL-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 133.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-ethylpiperidin-4-yl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide?

The IUPAC name of 3-[6-(1-ethylpiperidin-4-yl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide (CID 135671132) is 3-[6-(1-ethylpiperidin-4-yl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide.

What is the SMILES notation for 3-[6-(1-ethylpiperidin-4-yl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide?

The canonical SMILES for 3-[6-(1-ethylpiperidin-4-yl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(O)c(Oc2cc(C3CCN(CC)CC3)nc(Oc3cccc(C4=NCCN4C)c3)n2)c1.

What is the InChIKey of 3-[6-(1-ethylpiperidin-4-yl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide?

The InChIKey is LCHFFTJCFXVNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-3-35-12-9-18(10-13-35)22-17-25(38-24-16-19(26(29)30)7-8-23(24)36)33-28(32-22)37-21-6-4-5-20(15-21)27-31-11-14-34(27)2/h4-8,15-18,36H,3,9-14H2,1-2H3,(H3,29,30).

What are the key properties of 3-[6-(1-ethylpiperidin-4-yl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide?

3-[6-(1-ethylpiperidin-4-yl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide has a molecular weight of 515.62 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1-ethylpiperidin-4-yl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide is sourced from PubChem (CID 135671132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).