1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile

C16H22N4O3 — CID 18140225

IUPAC1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCC1CCCCN1C(=O)Cn1c(=O)c(C#N)cn(CC)c1=O
InChIInChI=1S/C16H22N4O3/c1-3-13-7-5-6-8-19(13)14(21)11-20-15(22)12(9-17)10-18(4-2)16(20)23/h10,13H,3-8,11H2,1-2H3
InChIKeyMMHLMDCSYJRSKD-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.69
Rot. Bonds4

About 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile

1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 18140225) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID18140225
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCC1CCCCN1C(=O)Cn1c(=O)c(C#N)cn(CC)c1=O
InChIInChI=1S/C16H22N4O3/c1-3-13-7-5-6-8-19(13)14(21)11-20-15(22)12(9-17)10-18(4-2)16(20)23/h10,13H,3-8,11H2,1-2H3
InChIKeyMMHLMDCSYJRSKD-UHFFFAOYSA-N
XLogP0.69
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 18140225) is 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile is CCC1CCCCN1C(=O)Cn1c(=O)c(C#N)cn(CC)c1=O.
What is the InChIKey of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is MMHLMDCSYJRSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-3-13-7-5-6-8-19(13)14(21)11-20-15(22)12(9-17)10-18(4-2)16(20)23/h10,13H,3-8,11H2,1-2H3.
What are the key properties of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 18140225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).