N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide

C25H29N7O5 — CID 22488239

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
SMILESCOCC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H29N7O5/c1-17-9-22(29-25(28-17)31-6-5-26-15-31)32-8-7-30(24(34)14-35-2)13-19(32)11-23(33)27-12-18-3-4-20-21(10-18)37-16-36-20/h3-6,9-10,15,19H,7-8,11-14,16H2,1-2H3,(H,27,33)
InChIKeyXASMWKUQMBSEHV-UHFFFAOYSA-N
MW507.55 g/mol
LogP1.07
Rot. Bonds8

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide (PubChem CID 22488239) has the molecular formula C25H29N7O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
PubChem CID22488239
Molecular FormulaC25H29N7O5
Molecular Weight507.55 g/mol
Exact Mass507.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
SMILESCOCC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H29N7O5/c1-17-9-22(29-25(28-17)31-6-5-26-15-31)32-8-7-30(24(34)14-35-2)13-19(32)11-23(33)27-12-18-3-4-20-21(10-18)37-16-36-20/h3-6,9-10,15,19H,7-8,11-14,16H2,1-2H3,(H,27,33)
InChIKeyXASMWKUQMBSEHV-UHFFFAOYSA-N
XLogP1.07
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22487673
methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488199
2-methoxyethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22560571
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 54318040
butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488269
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
CID 22487804
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 22488841
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 22488434
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
CID 22488957
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 22488911
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22488388
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22488291

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide (CID 22488239) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide is COCC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide?
The InChIKey is XASMWKUQMBSEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5/c1-17-9-22(29-25(28-17)31-6-5-26-15-31)32-8-7-30(24(34)14-35-2)13-19(32)11-23(33)27-12-18-3-4-20-21(10-18)37-16-36-20/h3-6,9-10,15,19H,7-8,11-14,16H2,1-2H3,(H,27,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide has a molecular weight of 507.55 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22488239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).