5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione

C11H9BrN2O3S — CID 80643216

IUPAC5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(Cc2ccc(Br)s2)c1=O
InChIInChI=1S/C11H9BrN2O3S/c1-6(15)8-4-13-11(17)14(10(8)16)5-7-2-3-9(12)18-7/h2-4H,5H2,1H3,(H,13,17)
InChIKeyIBRHYDXNBNFDKX-UHFFFAOYSA-N
MW329.18 g/mol
LogP1.61
Rot. Bonds3

About 5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione

5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 80643216) has the molecular formula C11H9BrN2O3S and a molecular weight of 329.18 g/mol. Its IUPAC name is 5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID80643216
Molecular FormulaC11H9BrN2O3S
Molecular Weight329.18 g/mol
Exact Mass327.95
IUPAC Name5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(Cc2ccc(Br)s2)c1=O
InChIInChI=1S/C11H9BrN2O3S/c1-6(15)8-4-13-11(17)14(10(8)16)5-7-2-3-9(12)18-7/h2-4H,5H2,1H3,(H,13,17)
InChIKeyIBRHYDXNBNFDKX-UHFFFAOYSA-N
XLogP1.61
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione (CID 80643216) is 5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(Cc2ccc(Br)s2)c1=O.
What is the InChIKey of 5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is IBRHYDXNBNFDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3S/c1-6(15)8-4-13-11(17)14(10(8)16)5-7-2-3-9(12)18-7/h2-4H,5H2,1H3,(H,13,17).
What are the key properties of 5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione?
5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 329.18 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).