2,4-dioxo-1-(3-oxo-3-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile

C13H16N4O3 — CID 115586931

IUPAC2,4-dioxo-1-(3-oxo-3-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCC(=O)N2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C13H16N4O3/c14-8-10-9-17(13(20)15-12(10)19)7-4-11(18)16-5-2-1-3-6-16/h9H,1-7H2,(H,15,19,20)
InChIKeyQQFWTJNVUAGTKO-UHFFFAOYSA-N
MW276.30 g/mol
LogP-0.19
Rot. Bonds3

About 2,4-dioxo-1-(3-oxo-3-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile

2,4-dioxo-1-(3-oxo-3-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile (PubChem CID 115586931) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2,4-dioxo-1-(3-oxo-3-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-1-(3-oxo-3-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile
PubChem CID115586931
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2,4-dioxo-1-(3-oxo-3-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCC(=O)N2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C13H16N4O3/c14-8-10-9-17(13(20)15-12(10)19)7-4-11(18)16-5-2-1-3-6-16/h9H,1-7H2,(H,15,19,20)
InChIKeyQQFWTJNVUAGTKO-UHFFFAOYSA-N
XLogP-0.19
TPSA98.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-(3-oxo-3-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dioxo-1-(3-oxo-3-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile (CID 115586931) is 2,4-dioxo-1-(3-oxo-3-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dioxo-1-(3-oxo-3-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dioxo-1-(3-oxo-3-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile is N#Cc1cn(CCC(=O)N2CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-(3-oxo-3-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile?
The InChIKey is QQFWTJNVUAGTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-8-10-9-17(13(20)15-12(10)19)7-4-11(18)16-5-2-1-3-6-16/h9H,1-7H2,(H,15,19,20).
What are the key properties of 2,4-dioxo-1-(3-oxo-3-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile?
2,4-dioxo-1-(3-oxo-3-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-(3-oxo-3-piperidin-1-ylpropyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 115586931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).