[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate

C17H22N4O3 — CID 55998600

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
SMILESCCn1c(C)cc(C(=O)COC(=O)CCNc2ncccn2)c1C
InChIInChI=1S/C17H22N4O3/c1-4-21-12(2)10-14(13(21)3)15(22)11-24-16(23)6-9-20-17-18-7-5-8-19-17/h5,7-8,10H,4,6,9,11H2,1-3H3,(H,18,19,20)
InChIKeyYUZYONQQJPENMO-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.14
Rot. Bonds8

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate (PubChem CID 55998600) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
PubChem CID55998600
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
SMILESCCn1c(C)cc(C(=O)COC(=O)CCNc2ncccn2)c1C
InChIInChI=1S/C17H22N4O3/c1-4-21-12(2)10-14(13(21)3)15(22)11-24-16(23)6-9-20-17-18-7-5-8-19-17/h5,7-8,10H,4,6,9,11H2,1-3H3,(H,18,19,20)
InChIKeyYUZYONQQJPENMO-UHFFFAOYSA-N
XLogP2.14
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701623
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate
CID 8642152
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827031
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
CID 30406194
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197621
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8656667
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8634298
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 41317625
[(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 95567799
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569933
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804268
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525714

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate (CID 55998600) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate is CCn1c(C)cc(C(=O)COC(=O)CCNc2ncccn2)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
The InChIKey is YUZYONQQJPENMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-21-12(2)10-14(13(21)3)15(22)11-24-16(23)6-9-20-17-18-7-5-8-19-17/h5,7-8,10H,4,6,9,11H2,1-3H3,(H,18,19,20).
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate has a molecular weight of 330.39 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 55998600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).