5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methyl-2-methyliminoimidazol-4-one

C26H30N6O5 — CID 23656634

About 5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methyl-2-methyliminoimidazol-4-one

5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methyl-2-methyliminoimidazol-4-one (PubChem CID 23656634) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is 5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methyl-2-methyliminoimidazol-4-one.

Molecular Properties

• Compound Name: 5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methyl-2-methyliminoimidazol-4-one
• PubChem CID: 23656634
• Molecular Formula: C26H30N6O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.23
• IUPAC Name: 5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methyl-2-methyliminoimidazol-4-one
• SMILES: C/N=C1/N=C(Nc2nc(Cc3ccc(OC)cc3)c(Cc3cc(OC)c(O)c(OC)c3)n2C)C(=O)N1C
• InChI: InChI=1S/C26H30N6O5/c1-27-25-29-23(24(34)32(25)3)30-26-28-18(11-15-7-9-17(35-4)10-8-15)19(31(26)2)12-16-13-20(36-5)22(33)21(14-16)37-6/h7-10,13-14,33H,11-12H2,1-6H3,(H,27,28,29,30)
• InChIKey: VGFIBRGPMCIEQV-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 122.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methyl-2-methyliminoimidazol-4-one?

The IUPAC name of 5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methyl-2-methyliminoimidazol-4-one (CID 23656634) is 5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methyl-2-methyliminoimidazol-4-one.

What is the SMILES notation for 5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methyl-2-methyliminoimidazol-4-one?

The canonical SMILES for 5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methyl-2-methyliminoimidazol-4-one is C/N=C1/N=C(Nc2nc(Cc3ccc(OC)cc3)c(Cc3cc(OC)c(O)c(OC)c3)n2C)C(=O)N1C.

What is the InChIKey of 5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methyl-2-methyliminoimidazol-4-one?

The InChIKey is VGFIBRGPMCIEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-27-25-29-23(24(34)32(25)3)30-26-28-18(11-15-7-9-17(35-4)10-8-15)19(31(26)2)12-16-13-20(36-5)22(33)21(14-16)37-6/h7-10,13-14,33H,11-12H2,1-6H3,(H,27,28,29,30).

What are the key properties of 5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methyl-2-methyliminoimidazol-4-one?

5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methyl-2-methyliminoimidazol-4-one has a molecular weight of 506.56 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methyl-2-methyliminoimidazol-4-one is sourced from PubChem (CID 23656634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).