2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid

C11H9BrN2O2S — CID 116894080

IUPAC2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid
SMILESCc1cc(-c2ccc(Br)s2)nc(CC(=O)O)n1
InChIInChI=1S/C11H9BrN2O2S/c1-6-4-7(8-2-3-9(12)17-8)14-10(13-6)5-11(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyWQQIQVZYWVUPFR-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.90
Rot. Bonds3

About 2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid

2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid (PubChem CID 116894080) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid
PubChem CID116894080
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid
SMILESCc1cc(-c2ccc(Br)s2)nc(CC(=O)O)n1
InChIInChI=1S/C11H9BrN2O2S/c1-6-4-7(8-2-3-9(12)17-8)14-10(13-6)5-11(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyWQQIQVZYWVUPFR-UHFFFAOYSA-N
XLogP2.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]ethanamine
CID 82308235
2-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]acetic acid
CID 82490188
(E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid
CID 116895519
2-[4-(1-benzofuran-3-yl)-6-methylpyrimidin-2-yl]acetic acid
CID 116894098
methyl 2-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)acetate
CID 116895161
2-(5-bromothiophen-2-yl)-7,8-dimethylquinoline-4-carboxylic acid
CID 63462150
4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid
CID 116894139
2-(5-bromothiophen-2-yl)-6-ethylquinoline-4-carboxylic acid
CID 63463304
potassium 2-(5-bromothiophen-2-yl)-6-methylquinoline-4-carboxylate
CID 23688649
7-(5-bromothiophen-2-yl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 84611417
4-(5-bromothiophen-2-yl)-6-methyl-2-piperazin-1-ylpyrimidine
CID 116894826
2-[5-(5-bromothiophen-2-yl)-1H-imidazol-2-yl]acetic acid
CID 116878592

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid (CID 116894080) is 2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid is Cc1cc(-c2ccc(Br)s2)nc(CC(=O)O)n1.
What is the InChIKey of 2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid?
The InChIKey is WQQIQVZYWVUPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c1-6-4-7(8-2-3-9(12)17-8)14-10(13-6)5-11(15)16/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid?
2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid has a molecular weight of 313.18 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid is sourced from PubChem (CID 116894080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).