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

C21H22N6O3 — CID 69348436

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CCCN1c1ccnc(-n2ccnc2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N6O3/c1-14(15-4-5-17-18(11-15)30-13-29-17)24-20(28)16-3-2-9-27(16)19-6-7-23-21(25-19)26-10-8-22-12-26/h4-8,10-12,14,16H,2-3,9,13H2,1H3,(H,24,28)
InChIKeyPDXYNTDVSMAIMK-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.24
Rot. Bonds5

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

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide (PubChem CID 69348436) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
PubChem CID69348436
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CCCN1c1ccnc(-n2ccnc2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N6O3/c1-14(15-4-5-17-18(11-15)30-13-29-17)24-20(28)16-3-2-9-27(16)19-6-7-23-21(25-19)26-10-8-22-12-26/h4-8,10-12,14,16H,2-3,9,13H2,1H3,(H,24,28)
InChIKeyPDXYNTDVSMAIMK-UHFFFAOYSA-N
XLogP2.24
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide
CID 69348166
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 69349091
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]-6-imidazol-1-ylpyridine-3-carboxamide
CID 134002047
1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(1-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 22488083
N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 22488764
N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide
CID 81257632
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
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 58654498
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide (CID 69348436) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide is CC(NC(=O)C1CCCN1c1ccnc(-n2ccnc2)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is PDXYNTDVSMAIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-14(15-4-5-17-18(11-15)30-13-29-17)24-20(28)16-3-2-9-27(16)19-6-7-23-21(25-19)26-10-8-22-12-26/h4-8,10-12,14,16H,2-3,9,13H2,1H3,(H,24,28).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 69348436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).