3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide

C25H30N8O4 — CID 69348166

IUPAC3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide
SMILESCCCNC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(C(=O)NC(C)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H30N8O4/c1-3-7-28-25(35)31-11-12-33(22-6-8-27-24(30-22)32-10-9-26-15-32)19(14-31)23(34)29-17(2)18-4-5-20-21(13-18)37-16-36-20/h4-6,8-10,13,15,17,19H,3,7,11-12,14,16H2,1-2H3,(H,28,35)(H,29,34)
InChIKeyYDDFFUXPLIZFGM-UHFFFAOYSA-N
MW506.57 g/mol
LogP1.88
Rot. Bonds7

About 3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide

3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide (PubChem CID 69348166) has the molecular formula C25H30N8O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide
PubChem CID69348166
Molecular FormulaC25H30N8O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Name3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide
SMILESCCCNC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(C(=O)NC(C)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H30N8O4/c1-3-7-28-25(35)31-11-12-33(22-6-8-27-24(30-22)32-10-9-26-15-32)19(14-31)23(34)29-17(2)18-4-5-20-21(13-18)37-16-36-20/h4-6,8-10,13,15,17,19H,3,7,11-12,14,16H2,1-2H3,(H,28,35)(H,29,34)
InChIKeyYDDFFUXPLIZFGM-UHFFFAOYSA-N
XLogP1.88
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 69348436
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
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
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 69349091
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-[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-(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
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
4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
CID 69348008
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
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
2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
CID 22487617

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide?
The IUPAC name of 3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide (CID 69348166) is 3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide?
The canonical SMILES for 3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide is CCCNC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(C(=O)NC(C)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide?
The InChIKey is YDDFFUXPLIZFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O4/c1-3-7-28-25(35)31-11-12-33(22-6-8-27-24(30-22)32-10-9-26-15-32)19(14-31)23(34)29-17(2)18-4-5-20-21(13-18)37-16-36-20/h4-6,8-10,13,15,17,19H,3,7,11-12,14,16H2,1-2H3,(H,28,35)(H,29,34).
What are the key properties of 3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide?
3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide has a molecular weight of 506.57 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 69348166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).