3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one

C11H11BrN2OS — CID 55236457

IUPAC3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2cc(Br)cs2)c(C)n1
InChIInChI=1S/C11H11BrN2OS/c1-7-3-11(15)14(8(2)13-7)5-10-4-9(12)6-16-10/h3-4,6H,5H2,1-2H3
InChIKeyJITYURQZWOUEBP-UHFFFAOYSA-N
MW299.19 g/mol
LogP2.73
Rot. Bonds2

About 3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one

3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 55236457) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one
PubChem CID55236457
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC Name3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2cc(Br)cs2)c(C)n1
InChIInChI=1S/C11H11BrN2OS/c1-7-3-11(15)14(8(2)13-7)5-10-4-9(12)6-16-10/h3-4,6H,5H2,1-2H3
InChIKeyJITYURQZWOUEBP-UHFFFAOYSA-N
XLogP2.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one (CID 55236457) is 3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(Cc2cc(Br)cs2)c(C)n1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is JITYURQZWOUEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c1-7-3-11(15)14(8(2)13-7)5-10-4-9(12)6-16-10/h3-4,6H,5H2,1-2H3.
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one?
3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 299.19 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 55236457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).