3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-oxo-5,7-dihydro-1H-pteridin-4-yl]oxy]-4-phenoxybenzenecarboximidamide

C29H26N8O4 — CID 135802855

About 3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-oxo-5,7-dihydro-1H-pteridin-4-yl]oxy]-4-phenoxybenzenecarboximidamide

3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-oxo-5,7-dihydro-1H-pteridin-4-yl]oxy]-4-phenoxybenzenecarboximidamide (PubChem CID 135802855) has the molecular formula C29H26N8O4 and a molecular weight of 550.58 g/mol. Its IUPAC name is 3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-oxo-5,7-dihydro-1H-pteridin-4-yl]oxy]-4-phenoxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-oxo-5,7-dihydro-1H-pteridin-4-yl]oxy]-4-phenoxybenzenecarboximidamide
• PubChem CID: 135802855
• Molecular Formula: C29H26N8O4
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.21
• IUPAC Name: 3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-oxo-5,7-dihydro-1H-pteridin-4-yl]oxy]-4-phenoxybenzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(Oc2ccccc2)c(OC2=C3NC(=O)CN=C3NC(Oc3cccc(C4=NCCN4C)c3)=N2)c1
• InChI: InChI=1S/C29H26N8O4/c1-37-13-12-32-27(37)18-6-5-9-20(14-18)40-29-35-26-24(34-23(38)16-33-26)28(36-29)41-22-15-17(25(30)31)10-11-21(22)39-19-7-3-2-4-8-19/h2-11,14-15H,12-13,16H2,1H3,(H3,30,31)(H,34,38)(H,33,35,36)
• InChIKey: XCFCZFQWFLKVLK-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 159.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-oxo-5,7-dihydro-1H-pteridin-4-yl]oxy]-4-phenoxybenzenecarboximidamide?

The IUPAC name of 3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-oxo-5,7-dihydro-1H-pteridin-4-yl]oxy]-4-phenoxybenzenecarboximidamide (CID 135802855) is 3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-oxo-5,7-dihydro-1H-pteridin-4-yl]oxy]-4-phenoxybenzenecarboximidamide.

What is the SMILES notation for 3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-oxo-5,7-dihydro-1H-pteridin-4-yl]oxy]-4-phenoxybenzenecarboximidamide?

The canonical SMILES for 3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-oxo-5,7-dihydro-1H-pteridin-4-yl]oxy]-4-phenoxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2ccccc2)c(OC2=C3NC(=O)CN=C3NC(Oc3cccc(C4=NCCN4C)c3)=N2)c1.

What is the InChIKey of 3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-oxo-5,7-dihydro-1H-pteridin-4-yl]oxy]-4-phenoxybenzenecarboximidamide?

The InChIKey is XCFCZFQWFLKVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O4/c1-37-13-12-32-27(37)18-6-5-9-20(14-18)40-29-35-26-24(34-23(38)16-33-26)28(36-29)41-22-15-17(25(30)31)10-11-21(22)39-19-7-3-2-4-8-19/h2-11,14-15H,12-13,16H2,1H3,(H3,30,31)(H,34,38)(H,33,35,36).

What are the key properties of 3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-oxo-5,7-dihydro-1H-pteridin-4-yl]oxy]-4-phenoxybenzenecarboximidamide?

3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-oxo-5,7-dihydro-1H-pteridin-4-yl]oxy]-4-phenoxybenzenecarboximidamide has a molecular weight of 550.58 g/mol, XLogP of 2.57, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-oxo-5,7-dihydro-1H-pteridin-4-yl]oxy]-4-phenoxybenzenecarboximidamide is sourced from PubChem (CID 135802855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).