2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-3-propan-2-yl-4H-pyrimidin-6-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C34H41N7O6 — CID 70032939

About 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-3-propan-2-yl-4H-pyrimidin-6-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-3-propan-2-yl-4H-pyrimidin-6-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 70032939) has the molecular formula C34H41N7O6 and a molecular weight of 643.75 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-3-propan-2-yl-4H-pyrimidin-6-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-3-propan-2-yl-4H-pyrimidin-6-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• PubChem CID: 70032939
• Molecular Formula: C34H41N7O6
• Molecular Weight: 643.75 g/mol
• Exact Mass: 643.31
• IUPAC Name: 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-3-propan-2-yl-4H-pyrimidin-6-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)CC2CN(C(=O)Cc3ccc4c(c3)OCO4)CCN2C2=CCN(C(C)C)C(n3ccnc3)=N2)cc1OC
• InChI: InChI=1S/C34H41N7O6/c1-23(2)40-11-9-31(37-34(40)39-12-10-35-21-39)41-14-13-38(33(43)17-24-5-8-28-30(15-24)47-22-46-28)20-26(41)18-32(42)36-19-25-6-7-27(44-3)29(16-25)45-4/h5-10,12,15-16,21,23,26H,11,13-14,17-20,22H2,1-4H3,(H,36,42)
• InChIKey: WJFSLBICAGPIPG-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 122.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.75
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-3-propan-2-yl-4H-pyrimidin-6-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-3-propan-2-yl-4H-pyrimidin-6-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 70032939) is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-3-propan-2-yl-4H-pyrimidin-6-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-3-propan-2-yl-4H-pyrimidin-6-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-3-propan-2-yl-4H-pyrimidin-6-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2CN(C(=O)Cc3ccc4c(c3)OCO4)CCN2C2=CCN(C(C)C)C(n3ccnc3)=N2)cc1OC.

What is the InChIKey of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-3-propan-2-yl-4H-pyrimidin-6-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?

The InChIKey is WJFSLBICAGPIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O6/c1-23(2)40-11-9-31(37-34(40)39-12-10-35-21-39)41-14-13-38(33(43)17-24-5-8-28-30(15-24)47-22-46-28)20-26(41)18-32(42)36-19-25-6-7-27(44-3)29(16-25)45-4/h5-10,12,15-16,21,23,26H,11,13-14,17-20,22H2,1-4H3,(H,36,42).

What are the key properties of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-3-propan-2-yl-4H-pyrimidin-6-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?

2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-3-propan-2-yl-4H-pyrimidin-6-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 643.75 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-3-propan-2-yl-4H-pyrimidin-6-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 70032939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).