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

C16H22N4O3 — CID 18131806

IUPAC3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CC(=O)N2CC(C)CC(C)C2)c1=O
InChIInChI=1S/C16H22N4O3/c1-4-18-9-13(6-17)15(22)20(16(18)23)10-14(21)19-7-11(2)5-12(3)8-19/h9,11-12H,4-5,7-8,10H2,1-3H3
InChIKeyUKNMCWSGUGOWLU-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.41
Rot. Bonds3

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

3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 18131806) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID18131806
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CC(=O)N2CC(C)CC(C)C2)c1=O
InChIInChI=1S/C16H22N4O3/c1-4-18-9-13(6-17)15(22)20(16(18)23)10-14(21)19-7-11(2)5-12(3)8-19/h9,11-12H,4-5,7-8,10H2,1-3H3
InChIKeyUKNMCWSGUGOWLU-UHFFFAOYSA-N
XLogP0.41
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-Dimethyl-2,4-dioxo-6-[(2-oxo-2-piperidin-1-ylethyl)amino]pyrimidine-5-carbonitrile
CID 56796800
N-butan-2-yl-N-butyl-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide
CID 16231223
1,3-Dimethyl-4-(4-methylpiperidin-1-yl)-2,6-dioxopyrimidine-5-carbonitrile
CID 17450913
3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 45864424
4-(3,5-Dimethylpiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 17408555
2-[4-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]-N,N-diethylacetamide
CID 17563836
2-[4-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide
CID 17564357
2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(cyclohexylmethyl)acetamide
CID 17568822
1-Ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 18140225
1-Ethyl-2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)pyrimidine-5-carbonitrile
CID 18140229
2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N,N-diethylacetamide
CID 18140234
2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(5-methylhexan-2-yl)acetamide
CID 18140266

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile (CID 18131806) is 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(CC(=O)N2CC(C)CC(C)C2)c1=O.
What is the InChIKey of 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is UKNMCWSGUGOWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-4-18-9-13(6-17)15(22)20(16(18)23)10-14(21)19-7-11(2)5-12(3)8-19/h9,11-12H,4-5,7-8,10H2,1-3H3.
What are the key properties of 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 18131806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).