[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate

C20H28N4O3 — CID 55701623

IUPAC[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
SMILESCc1cc(C(=O)COC(=O)CCNc2ncccn2)c(C)n1CCC(C)C
InChIInChI=1S/C20H28N4O3/c1-14(2)7-11-24-15(3)12-17(16(24)4)18(25)13-27-19(26)6-10-23-20-21-8-5-9-22-20/h5,8-9,12,14H,6-7,10-11,13H2,1-4H3,(H,21,22,23)
InChIKeyUPURQYNRXCZGGB-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.17
Rot. Bonds10

About [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate

[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate (PubChem CID 55701623) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
PubChem CID55701623
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
SMILESCc1cc(C(=O)COC(=O)CCNc2ncccn2)c(C)n1CCC(C)C
InChIInChI=1S/C20H28N4O3/c1-14(2)7-11-24-15(3)12-17(16(24)4)18(25)13-27-19(26)6-10-23-20-21-8-5-9-22-20/h5,8-9,12,14H,6-7,10-11,13H2,1-4H3,(H,21,22,23)
InChIKeyUPURQYNRXCZGGB-UHFFFAOYSA-N
XLogP3.17
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55998600
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 40633281
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4839540
3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one
CID 116791144
1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone
CID 78880776
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate
CID 8642152
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 43030327
methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate
CID 52688678
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368208
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197621
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500525
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
CID 18290647

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate (CID 55701623) is [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate is Cc1cc(C(=O)COC(=O)CCNc2ncccn2)c(C)n1CCC(C)C.
What is the InChIKey of [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
The InChIKey is UPURQYNRXCZGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-14(2)7-11-24-15(3)12-17(16(24)4)18(25)13-27-19(26)6-10-23-20-21-8-5-9-22-20/h5,8-9,12,14H,6-7,10-11,13H2,1-4H3,(H,21,22,23).
What are the key properties of [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate has a molecular weight of 372.47 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 55701623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).