[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

C22H24N4O3 — CID 30886046

IUPAC[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCc1cc(C(=O)COC(=O)CN(C)c2ncccn2)c(C)n1Cc1ccccc1
InChIInChI=1S/C22H24N4O3/c1-16-12-19(17(2)26(16)13-18-8-5-4-6-9-18)20(27)15-29-21(28)14-25(3)22-23-10-7-11-24-22/h4-12H,13-15H2,1-3H3
InChIKeyBUXGVTAUZNBUGZ-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.81
Rot. Bonds8

About [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 30886046) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
PubChem CID30886046
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCc1cc(C(=O)COC(=O)CN(C)c2ncccn2)c(C)n1Cc1ccccc1
InChIInChI=1S/C22H24N4O3/c1-16-12-19(17(2)26(16)13-18-8-5-4-6-9-18)20(27)15-29-21(28)14-25(3)22-23-10-7-11-24-22/h4-12H,13-15H2,1-3H3
InChIKeyBUXGVTAUZNBUGZ-UHFFFAOYSA-N
XLogP2.81
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854113
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846817
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 16504398
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197621
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355281
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30886030
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509051
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7860046
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767703
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
CID 7467709
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 30886046) is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.
What is the SMILES notation for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The canonical SMILES for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is Cc1cc(C(=O)COC(=O)CN(C)c2ncccn2)c(C)n1Cc1ccccc1.
What is the InChIKey of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The InChIKey is BUXGVTAUZNBUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-16-12-19(17(2)26(16)13-18-8-5-4-6-9-18)20(27)15-29-21(28)14-25(3)22-23-10-7-11-24-22/h4-12H,13-15H2,1-3H3.
What are the key properties of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 392.46 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 30886046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).