2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide

C25H30N8O4 — CID 22560538

IUPAC2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
SMILESCCCNC(=O)N1CCN(c2cc(-n3ccnc3)ncn2)CC1C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H30N8O4/c1-2-6-28-25(35)33-11-10-31(22-13-23(30-15-29-22)32-9-8-26-16-32)14-19(33)24(34)27-7-5-18-3-4-20-21(12-18)37-17-36-20/h3-4,8-9,12-13,15-16,19H,2,5-7,10-11,14,17H2,1H3,(H,27,34)(H,28,35)
InChIKeyDIJZIQBURJFPGH-UHFFFAOYSA-N
MW506.57 g/mol
LogP1.36
Rot. Bonds8

About 2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide

2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide (PubChem CID 22560538) has the molecular formula C25H30N8O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
PubChem CID22560538
Molecular FormulaC25H30N8O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Name2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
SMILESCCCNC(=O)N1CCN(c2cc(-n3ccnc3)ncn2)CC1C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H30N8O4/c1-2-6-28-25(35)33-11-10-31(22-13-23(30-15-29-22)32-9-8-26-16-32)14-19(33)24(34)27-7-5-18-3-4-20-21(12-18)37-17-36-20/h3-4,8-9,12-13,15-16,19H,2,5-7,10-11,14,17H2,1H3,(H,27,34)(H,28,35)
InChIKeyDIJZIQBURJFPGH-UHFFFAOYSA-N
XLogP1.36
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22560462
benzyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488287
2-N-[2-(5H-furo[3,2-b]pyran-6-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
CID 18459789
2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 22488608
N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
CID 22488283
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide
CID 22560460
2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 22488400
1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 90520324
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-2-carboxamide
CID 22488699
N-[2-(4-fluorophenyl)ethyl]-1-(6-imidazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 90520435
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-cyclohexyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,2-dicarboxamide
CID 22488796

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide?
The IUPAC name of 2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide (CID 22560538) is 2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide?
The canonical SMILES for 2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide is CCCNC(=O)N1CCN(c2cc(-n3ccnc3)ncn2)CC1C(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide?
The InChIKey is DIJZIQBURJFPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O4/c1-2-6-28-25(35)33-11-10-31(22-13-23(30-15-29-22)32-9-8-26-16-32)14-19(33)24(34)27-7-5-18-3-4-20-21(12-18)37-17-36-20/h3-4,8-9,12-13,15-16,19H,2,5-7,10-11,14,17H2,1H3,(H,27,34)(H,28,35).
What are the key properties of 2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide?
2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide has a molecular weight of 506.57 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide is sourced from PubChem (CID 22560538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).