5-bromo-1-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione

C13H18BrN3O3 — CID 47178979

IUPAC5-bromo-1-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione
SMILESCCC1CCCN(C(=O)Cn2cc(Br)c(=O)[nH]c2=O)C1
InChIInChI=1S/C13H18BrN3O3/c1-2-9-4-3-5-16(6-9)11(18)8-17-7-10(14)12(19)15-13(17)20/h7,9H,2-6,8H2,1H3,(H,15,19,20)
InChIKeyJKNHXCBTPWFSBX-UHFFFAOYSA-N
MW344.21 g/mol
LogP0.95
Rot. Bonds3

About 5-bromo-1-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione

5-bromo-1-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione (PubChem CID 47178979) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-bromo-1-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione
PubChem CID47178979
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name5-bromo-1-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione
SMILESCCC1CCCN(C(=O)Cn2cc(Br)c(=O)[nH]c2=O)C1
InChIInChI=1S/C13H18BrN3O3/c1-2-9-4-3-5-16(6-9)11(18)8-17-7-10(14)12(19)15-13(17)20/h7,9H,2-6,8H2,1H3,(H,15,19,20)
InChIKeyJKNHXCBTPWFSBX-UHFFFAOYSA-N
XLogP0.95
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione (CID 47178979) is 5-bromo-1-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione is CCC1CCCN(C(=O)Cn2cc(Br)c(=O)[nH]c2=O)C1.
What is the InChIKey of 5-bromo-1-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione?
The InChIKey is JKNHXCBTPWFSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-2-9-4-3-5-16(6-9)11(18)8-17-7-10(14)12(19)15-13(17)20/h7,9H,2-6,8H2,1H3,(H,15,19,20).
What are the key properties of 5-bromo-1-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione?
5-bromo-1-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione has a molecular weight of 344.21 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 47178979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).