6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione

C11H12BrN3O3 — CID 167759114

IUPAC6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESO=C(Cc1cc(=O)[nH]c(=O)[nH]1)N1CC=C(Br)CC1
InChIInChI=1S/C11H12BrN3O3/c12-7-1-3-15(4-2-7)10(17)6-8-5-9(16)14-11(18)13-8/h1,5H,2-4,6H2,(H2,13,14,16,18)
InChIKeyXJHKERKIPSTSIT-UHFFFAOYSA-N
MW314.14 g/mol
LogP0.12
Rot. Bonds2

About 6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione

6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione (PubChem CID 167759114) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is 6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione
PubChem CID167759114
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESO=C(Cc1cc(=O)[nH]c(=O)[nH]1)N1CC=C(Br)CC1
InChIInChI=1S/C11H12BrN3O3/c12-7-1-3-15(4-2-7)10(17)6-8-5-9(16)14-11(18)13-8/h1,5H,2-4,6H2,(H2,13,14,16,18)
InChIKeyXJHKERKIPSTSIT-UHFFFAOYSA-N
XLogP0.12
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione 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 6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione (CID 167759114) is 6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione is O=C(Cc1cc(=O)[nH]c(=O)[nH]1)N1CC=C(Br)CC1.
What is the InChIKey of 6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is XJHKERKIPSTSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c12-7-1-3-15(4-2-7)10(17)6-8-5-9(16)14-11(18)13-8/h1,5H,2-4,6H2,(H2,13,14,16,18).
What are the key properties of 6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione?
6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 314.14 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-bromo-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 167759114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).