2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C32H37N7O4 — CID 22488321

About 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 22488321) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• PubChem CID: 22488321
• Molecular Formula: C32H37N7O4
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.29
• IUPAC Name: 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)CC2CN(c3cc(C(C)C)nc(-n4ccnc4)n3)CCN2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C32H37N7O4/c1-22(2)27-16-30(36-32(35-27)39-11-10-33-20-39)38-13-12-37(18-24-6-9-28-29(14-24)43-21-42-28)25(19-38)15-31(40)34-17-23-4-7-26(41-3)8-5-23/h4-11,14,16,20,22,25H,12-13,15,17-19,21H2,1-3H3,(H,34,40)
• InChIKey: BHYHJFKOTCQJJK-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 22488321) is 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2CN(c3cc(C(C)C)nc(-n4ccnc4)n3)CCN2Cc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The InChIKey is BHYHJFKOTCQJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-22(2)27-16-30(36-32(35-27)39-11-10-33-20-39)38-13-12-37(18-24-6-9-28-29(14-24)43-21-42-28)25(19-38)15-31(40)34-17-23-4-7-26(41-3)8-5-23/h4-11,14,16,20,22,25H,12-13,15,17-19,21H2,1-3H3,(H,34,40).

What are the key properties of 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 583.69 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 22488321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).