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

C25H29ClN8O4 — CID 22487617

IUPAC2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
SMILESCCCNC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)CC1C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H29ClN8O4/c1-2-6-29-25(36)34-11-10-32(22-13-21(26)30-24(31-22)33-9-8-27-15-33)14-18(34)23(35)28-7-5-17-3-4-19-20(12-17)38-16-37-19/h3-4,8-9,12-13,15,18H,2,5-7,10-11,14,16H2,1H3,(H,28,35)(H,29,36)
InChIKeyLNSAEUPRDITODV-UHFFFAOYSA-N
MW541.01 g/mol
LogP2.01
Rot. Bonds8

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

2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide (PubChem CID 22487617) has the molecular formula C25H29ClN8O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is 2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-chloro-2-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-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
PubChem CID22487617
Molecular FormulaC25H29ClN8O4
Molecular Weight541.01 g/mol
Exact Mass540.20
IUPAC Name2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
SMILESCCCNC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)CC1C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H29ClN8O4/c1-2-6-29-25(36)34-11-10-32(22-13-21(26)30-24(31-22)33-9-8-27-15-33)14-18(34)23(35)28-7-5-17-3-4-19-20(12-17)38-16-37-19/h3-4,8-9,12-13,15,18H,2,5-7,10-11,14,16H2,1H3,(H,28,35)(H,29,36)
InChIKeyLNSAEUPRDITODV-UHFFFAOYSA-N
XLogP2.01
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.01
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
CID 22560538
benzyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488287
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
1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide
CID 22487533
N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
CID 22488283
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
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
1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide
CID 22488475
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
2-N-(2H-furo[3,2-b]pyran-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
CID 70146748
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
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide
CID 174340741

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-chloro-2-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-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide (CID 22487617) is 2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-chloro-2-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-chloro-2-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-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide is CCCNC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)CC1C(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide?
The InChIKey is LNSAEUPRDITODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O4/c1-2-6-29-25(36)34-11-10-32(22-13-21(26)30-24(31-22)33-9-8-27-15-33)14-18(34)23(35)28-7-5-17-3-4-19-20(12-17)38-16-37-19/h3-4,8-9,12-13,15,18H,2,5-7,10-11,14,16H2,1H3,(H,28,35)(H,29,36).
What are the key properties of 2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide?
2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide has a molecular weight of 541.01 g/mol, XLogP of 2.01, 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-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide is sourced from PubChem (CID 22487617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).