1-(1-ethylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile

C12H16N4O2 — CID 79876636

IUPAC1-(1-ethylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCN1CCCC(n2cc(C#N)c(=O)[nH]c2=O)C1
InChIInChI=1S/C12H16N4O2/c1-2-15-5-3-4-10(8-15)16-7-9(6-13)11(17)14-12(16)18/h7,10H,2-5,8H2,1H3,(H,14,17,18)
InChIKeyJALFLMDOVHEZFK-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.07
Rot. Bonds2

About 1-(1-ethylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile

1-(1-ethylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79876636) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(1-ethylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79876636
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-(1-ethylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCN1CCCC(n2cc(C#N)c(=O)[nH]c2=O)C1
InChIInChI=1S/C12H16N4O2/c1-2-15-5-3-4-10(8-15)16-7-9(6-13)11(17)14-12(16)18/h7,10H,2-5,8H2,1H3,(H,14,17,18)
InChIKeyJALFLMDOVHEZFK-UHFFFAOYSA-N
XLogP0.07
TPSA81.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[4-[3-(5-Cyano-2,4-dioxopyrimidin-1-yl)propyl]piperazin-1-yl]propyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 1815303
1,3-Dimethyl-2,4-dioxo-6-[(2-oxo-2-piperidin-1-ylethyl)amino]pyrimidine-5-carbonitrile
CID 56796800
1-Cyclohexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 239271
3-cyclohexyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 349883
1-[2-(3-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylpyrimidine-2,4(1H,3H)-dione
CID 56705900
4-[(2S)-2-ethyl-3-oxopiperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 95973287
m-Piperidinyl thymine
CID 51050595
(E)-2-cyano-N-cyclohexyl-3-[(1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl)methylamino]prop-2-enamide
CID 168118845
1,3-Dimethyl-4-(2-methylpiperidin-1-yl)-2,6-dioxopyrimidine-5-carbonitrile
CID 17432340
1,3-Dimethyl-2,4-dioxo-6-[(1-propan-2-ylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 17558659
1,3-Dimethyl-2,4-dioxo-6-[(1-propylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 17558660
4-[(1-Cyclopropylpiperidin-4-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 17565997

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(1-ethylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile (CID 79876636) is 1-(1-ethylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(1-ethylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(1-ethylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile is CCN1CCCC(n2cc(C#N)c(=O)[nH]c2=O)C1.
What is the InChIKey of 1-(1-ethylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is JALFLMDOVHEZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-2-15-5-3-4-10(8-15)16-7-9(6-13)11(17)14-12(16)18/h7,10H,2-5,8H2,1H3,(H,14,17,18).
What are the key properties of 1-(1-ethylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(1-ethylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 248.29 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79876636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).