2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

C26H31N7O4 — CID 69348888

IUPAC2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESCC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NC(C)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C26H31N7O4/c1-17-12-24(30-26(28-17)32-7-6-27-16-32)33-9-8-31(19(3)34)15-21(33)14-25(35)29-18(2)20-4-5-22-23(13-20)37-11-10-36-22/h4-7,12-13,16,18,21H,8-11,14-15H2,1-3H3,(H,29,35)
InChIKeyCOORPOFWMDVNLH-UHFFFAOYSA-N
MW505.58 g/mol
LogP2.05
Rot. Bonds6

About 2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (PubChem CID 69348888) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
PubChem CID69348888
Molecular FormulaC26H31N7O4
Molecular Weight505.58 g/mol
Exact Mass505.24
IUPAC Name2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESCC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NC(C)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C26H31N7O4/c1-17-12-24(30-26(28-17)32-7-6-27-16-32)33-9-8-31(19(3)34)15-21(33)14-25(35)29-18(2)20-4-5-22-23(13-20)37-11-10-36-22/h4-7,12-13,16,18,21H,8-11,14-15H2,1-3H3,(H,29,35)
InChIKeyCOORPOFWMDVNLH-UHFFFAOYSA-N
XLogP2.05
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide with MolForge

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
CID 69348448
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 69348930
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-butyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 69348632
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide
CID 69348440
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 87794603
N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 69347520
3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 69347598
4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
CID 69348008
N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 18459824
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 69349091
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The IUPAC name of 2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (CID 69348888) is 2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is CC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NC(C)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The InChIKey is COORPOFWMDVNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-17-12-24(30-26(28-17)32-7-6-27-16-32)33-9-8-31(19(3)34)15-21(33)14-25(35)29-18(2)20-4-5-22-23(13-20)37-11-10-36-22/h4-7,12-13,16,18,21H,8-11,14-15H2,1-3H3,(H,29,35).
What are the key properties of 2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide has a molecular weight of 505.58 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is sourced from PubChem (CID 69348888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).