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

C31H33N7O5 — CID 22488396

IUPAC2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2CN(C(=O)Cc3ccc4c(c3)OCO4)CCN2c2cc(C)nc(-n3ccnc3)n2)cc1
InChIInChI=1S/C31H33N7O5/c1-21-13-28(35-31(34-21)37-10-9-32-19-37)38-12-11-36(30(40)15-23-5-8-26-27(14-23)43-20-42-26)18-24(38)16-29(39)33-17-22-3-6-25(41-2)7-4-22/h3-10,13-14,19,24H,11-12,15-18,20H2,1-2H3,(H,33,39)
InChIKeyGQVBRZUNWHNCOD-UHFFFAOYSA-N
MW583.65 g/mol
LogP2.67
Rot. Bonds9

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

2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 22488396) has the molecular formula C31H33N7O5 and a molecular weight of 583.65 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID22488396
Molecular FormulaC31H33N7O5
Molecular Weight583.65 g/mol
Exact Mass583.25
IUPAC Name2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2CN(C(=O)Cc3ccc4c(c3)OCO4)CCN2c2cc(C)nc(-n3ccnc3)n2)cc1
InChIInChI=1S/C31H33N7O5/c1-21-13-28(35-31(34-21)37-10-9-32-19-37)38-12-11-36(30(40)15-23-5-8-26-27(14-23)43-20-42-26)18-24(38)16-29(39)33-17-22-3-6-25(41-2)7-4-22/h3-10,13-14,19,24H,11-12,15-18,20H2,1-2H3,(H,33,39)
InChIKeyGQVBRZUNWHNCOD-UHFFFAOYSA-N
XLogP2.67
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.65
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 22488396) is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2CN(C(=O)Cc3ccc4c(c3)OCO4)CCN2c2cc(C)nc(-n3ccnc3)n2)cc1.
What is the InChIKey of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is GQVBRZUNWHNCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O5/c1-21-13-28(35-31(34-21)37-10-9-32-19-37)38-12-11-36(30(40)15-23-5-8-26-27(14-23)43-20-42-26)18-24(38)16-29(39)33-17-22-3-6-25(41-2)7-4-22/h3-10,13-14,19,24H,11-12,15-18,20H2,1-2H3,(H,33,39).
What are the key properties of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 583.65 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 22488396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).