N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

C28H27N7O4 — CID 4873834

About N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 4873834) has the molecular formula C28H27N7O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
• PubChem CID: 4873834
• Molecular Formula: C28H27N7O4
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.21
• IUPAC Name: N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
• SMILES: COc1ccc2c(CC/N=C(/NC(=O)CN3C(=O)c4ccccc4C3=O)Nc3nc(C)cc(C)n3)c[nH]c2c1
• InChI: InChI=1S/C28H27N7O4/c1-16-12-17(2)32-28(31-16)34-27(29-11-10-18-14-30-23-13-19(39-3)8-9-20(18)23)33-24(36)15-35-25(37)21-6-4-5-7-22(21)26(35)38/h4-9,12-14,30H,10-11,15H2,1-3H3,(H2,29,31,32,33,34,36)
• InChIKey: WFQXXSIHHPWETJ-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 141.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

The IUPAC name of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 4873834) is N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

What is the SMILES notation for N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

The canonical SMILES for N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is COc1ccc2c(CC/N=C(/NC(=O)CN3C(=O)c4ccccc4C3=O)Nc3nc(C)cc(C)n3)c[nH]c2c1.

What is the InChIKey of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

The InChIKey is WFQXXSIHHPWETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O4/c1-16-12-17(2)32-28(31-16)34-27(29-11-10-18-14-30-23-13-19(39-3)8-9-20(18)23)33-24(36)15-35-25(37)21-6-4-5-7-22(21)26(35)38/h4-9,12-14,30H,10-11,15H2,1-3H3,(H2,29,31,32,33,34,36).

What are the key properties of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 525.57 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 4873834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).