4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C15H22N4O4 — CID 133331953

IUPAC4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCOCCOCC1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1
InChIInChI=1S/C15H22N4O4/c1-17-13(12(8-16)14(20)18(2)15(17)21)19-5-4-11(9-19)10-23-7-6-22-3/h11H,4-7,9-10H2,1-3H3
InChIKeyIGDWLCHDXLTKNK-UHFFFAOYSA-N
MW322.37 g/mol
LogP-0.56
Rot. Bonds6

About 4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133331953) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133331953
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCOCCOCC1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1
InChIInChI=1S/C15H22N4O4/c1-17-13(12(8-16)14(20)18(2)15(17)21)19-5-4-11(9-19)10-23-7-6-22-3/h11H,4-7,9-10H2,1-3H3
InChIKeyIGDWLCHDXLTKNK-UHFFFAOYSA-N
XLogP-0.56
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 133331953) is 4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is COCCOCC1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1.
What is the InChIKey of 4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is IGDWLCHDXLTKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-17-13(12(8-16)14(20)18(2)15(17)21)19-5-4-11(9-19)10-23-7-6-22-3/h11H,4-7,9-10H2,1-3H3.
What are the key properties of 4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 322.37 g/mol, XLogP of -0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133331953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).