4-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(2,5-dimethoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide

C31H33N7O6 — CID 22487509

About 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(2,5-dimethoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide

4-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(2,5-dimethoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide (PubChem CID 22487509) has the molecular formula C31H33N7O6 and a molecular weight of 599.65 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(2,5-dimethoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(2,5-dimethoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
• PubChem CID: 22487509
• Molecular Formula: C31H33N7O6
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.25
• IUPAC Name: 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(2,5-dimethoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
• SMILES: COc1ccc(OC)c(CNC(=O)C2CN(C(=O)Cc3ccc4c(c3)OCO4)CCN2c2cc(C)nc(-n3ccnc3)n2)c1
• InChI: InChI=1S/C31H33N7O6/c1-20-12-28(35-31(34-20)37-9-8-32-18-37)38-11-10-36(29(39)14-21-4-6-26-27(13-21)44-19-43-26)17-24(38)30(40)33-16-22-15-23(41-2)5-7-25(22)42-3/h4-9,12-13,15,18,24H,10-11,14,16-17,19H2,1-3H3,(H,33,40)
• InChIKey: GPYYZHBRYGFOHZ-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 133.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(2,5-dimethoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide?

The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(2,5-dimethoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide (CID 22487509) is 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(2,5-dimethoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide.

What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(2,5-dimethoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide?

The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(2,5-dimethoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide is COc1ccc(OC)c(CNC(=O)C2CN(C(=O)Cc3ccc4c(c3)OCO4)CCN2c2cc(C)nc(-n3ccnc3)n2)c1.

What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(2,5-dimethoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide?

The InChIKey is GPYYZHBRYGFOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O6/c1-20-12-28(35-31(34-20)37-9-8-32-18-37)38-11-10-36(29(39)14-21-4-6-26-27(13-21)44-19-43-26)17-24(38)30(40)33-16-22-15-23(41-2)5-7-25(22)42-3/h4-9,12-13,15,18,24H,10-11,14,16-17,19H2,1-3H3,(H,33,40).

What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(2,5-dimethoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide?

4-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(2,5-dimethoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide has a molecular weight of 599.65 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[(2,5-dimethoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide is sourced from PubChem (CID 22487509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).