[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate

C17H19N3O5 — CID 8776807

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESCc1cc(C(=O)COC(=O)Cn2ccc(=O)[nH]c2=O)c(C)n1C1CC1
InChIInChI=1S/C17H19N3O5/c1-10-7-13(11(2)20(10)12-3-4-12)14(21)9-25-16(23)8-19-6-5-15(22)18-17(19)24/h5-7,12H,3-4,8-9H2,1-2H3,(H,18,22,24)
InChIKeyZMXXAUAJOAAKKM-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.72
Rot. Bonds6

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 8776807) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
PubChem CID8776807
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESCc1cc(C(=O)COC(=O)Cn2ccc(=O)[nH]c2=O)c(C)n1C1CC1
InChIInChI=1S/C17H19N3O5/c1-10-7-13(11(2)20(10)12-3-4-12)14(21)9-25-16(23)8-19-6-5-15(22)18-17(19)24/h5-7,12H,3-4,8-9H2,1-2H3,(H,18,22,24)
InChIKeyZMXXAUAJOAAKKM-UHFFFAOYSA-N
XLogP0.72
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632962
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 8763999
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528078
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2536258
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549208
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-benzamidoacetate
CID 7783390
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351387
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839575
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 42979588
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7541662

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate (CID 8776807) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate is Cc1cc(C(=O)COC(=O)Cn2ccc(=O)[nH]c2=O)c(C)n1C1CC1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is ZMXXAUAJOAAKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-10-7-13(11(2)20(10)12-3-4-12)14(21)9-25-16(23)8-19-6-5-15(22)18-17(19)24/h5-7,12H,3-4,8-9H2,1-2H3,(H,18,22,24).
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 345.36 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 8776807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).