5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one

C12H12Br2N2OS — CID 136967184

IUPAC5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(-c2sccc2Br)[nH]c(=O)c1Br
InChIInChI=1S/C12H12Br2N2OS/c1-12(2,3)9-7(14)11(17)16-10(15-9)8-6(13)4-5-18-8/h4-5H,1-3H3,(H,15,16,17)
InChIKeyZTGIXUCZQNDBQO-UHFFFAOYSA-N
MW392.12 g/mol
LogP4.32
Rot. Bonds1

About 5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one

5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one (PubChem CID 136967184) has the molecular formula C12H12Br2N2OS and a molecular weight of 392.12 g/mol. Its IUPAC name is 5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one
PubChem CID136967184
Molecular FormulaC12H12Br2N2OS
Molecular Weight392.12 g/mol
Exact Mass389.90
IUPAC Name5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(-c2sccc2Br)[nH]c(=O)c1Br
InChIInChI=1S/C12H12Br2N2OS/c1-12(2,3)9-7(14)11(17)16-10(15-9)8-6(13)4-5-18-8/h4-5H,1-3H3,(H,15,16,17)
InChIKeyZTGIXUCZQNDBQO-UHFFFAOYSA-N
XLogP4.32
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.12
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromothiophen-2-yl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 136989025
5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one
CID 136782071
5-bromo-2-(3-bromo-2-pyridinyl)-4-tert-butyl-1H-pyrimidin-6-one
CID 136715427
5-bromo-4-tert-butyl-2-(6-methoxypyridazin-3-yl)-1H-pyrimidin-6-one
CID 136790337
5-bromo-2-(3-methylthiophen-2-yl)-1H-pyrimidin-6-one
CID 66312965
2-(3-bromothiophen-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 115380790
5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one
CID 136987474
2-(3-bromothiophen-2-yl)-4-hydroxy-5-(3-methylphenyl)-1H-pyrimidin-6-one
CID 115380787
2-(3-bromothiophen-2-yl)-5,6-dimethyl-1H-benzimidazole
CID 63796925
6-(3-bromothiophen-2-yl)-2-tert-butyl-5-methylpyrimidin-4-amine
CID 80977064
5-bromo-4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one
CID 136997775
6-(3-bromothiophen-2-yl)-3-pyridin-2-yl-4H-1,2,4-triazin-5-one
CID 135727087

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one (CID 136967184) is 5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one is CC(C)(C)c1nc(-c2sccc2Br)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one?
The InChIKey is ZTGIXUCZQNDBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N2OS/c1-12(2,3)9-7(14)11(17)16-10(15-9)8-6(13)4-5-18-8/h4-5H,1-3H3,(H,15,16,17).
What are the key properties of 5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one?
5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one has a molecular weight of 392.12 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136967184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).