1-ethyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile

C13H16N4O3 — CID 18140227

IUPAC1-ethyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CC(=O)N2CCCC2)c1=O
InChIInChI=1S/C13H16N4O3/c1-2-15-8-10(7-14)12(19)17(13(15)20)9-11(18)16-5-3-4-6-16/h8H,2-6,9H2,1H3
InChIKeyLTVSSAJTYMVSFU-UHFFFAOYSA-N
MW276.30 g/mol
LogP-0.48
Rot. Bonds3

About 1-ethyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile

1-ethyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile (PubChem CID 18140227) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-ethyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile
PubChem CID18140227
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name1-ethyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CC(=O)N2CCCC2)c1=O
InChIInChI=1S/C13H16N4O3/c1-2-15-8-10(7-14)12(19)17(13(15)20)9-11(18)16-5-3-4-6-16/h8H,2-6,9H2,1H3
InChIKeyLTVSSAJTYMVSFU-UHFFFAOYSA-N
XLogP-0.48
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-ethyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile (CID 18140227) is 1-ethyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-ethyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(CC(=O)N2CCCC2)c1=O.
What is the InChIKey of 1-ethyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile?
The InChIKey is LTVSSAJTYMVSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-2-15-8-10(7-14)12(19)17(13(15)20)9-11(18)16-5-3-4-6-16/h8H,2-6,9H2,1H3.
What are the key properties of 1-ethyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile?
1-ethyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of -0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 18140227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).