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

C27H23ClN6O3 — CID 135671142

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

3-[6-(3-chlorophenyl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide (PubChem CID 135671142) has the molecular formula C27H23ClN6O3 and a molecular weight of 514.97 g/mol. Its IUPAC name is 3-[6-(3-chlorophenyl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[6-(3-chlorophenyl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide
• PubChem CID: 135671142
• Molecular Formula: C27H23ClN6O3
• Molecular Weight: 514.97 g/mol
• Exact Mass: 514.15
• IUPAC Name: 3-[6-(3-chlorophenyl)-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(-c3cccc(Cl)c3)nc(Oc3cccc(C4=NCCN4C)c3)n2)c1
• InChI: InChI=1S/C27H23ClN6O3/c1-34-11-10-31-26(34)18-5-3-7-20(13-18)36-27-32-21(16-4-2-6-19(28)12-16)15-24(33-27)37-23-14-17(25(29)30)8-9-22(23)35/h2-9,12-15,35H,10-11H2,1H3,(H3,29,30)
• InChIKey: DDRGFXBPBMRWRJ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 129.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.97
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-[6-(3-chlorophenyl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide (CID 135671142) is 3-[6-(3-chlorophenyl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide.

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

The canonical SMILES for 3-[6-(3-chlorophenyl)-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(-c3cccc(Cl)c3)nc(Oc3cccc(C4=NCCN4C)c3)n2)c1.

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

The InChIKey is DDRGFXBPBMRWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O3/c1-34-11-10-31-26(34)18-5-3-7-20(13-18)36-27-32-21(16-4-2-6-19(28)12-16)15-24(33-27)37-23-14-17(25(29)30)8-9-22(23)35/h2-9,12-15,35H,10-11H2,1H3,(H3,29,30).

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

3-[6-(3-chlorophenyl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide has a molecular weight of 514.97 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(3-chlorophenyl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide is sourced from PubChem (CID 135671142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).