(E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid

C12H9BrN2O2S — CID 116895519

IUPAC(E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid
SMILESCc1cc(-c2ccc(Br)s2)nc(/C=C/C(=O)O)n1
InChIInChI=1S/C12H9BrN2O2S/c1-7-6-8(9-2-3-10(13)18-9)15-11(14-7)4-5-12(16)17/h2-6H,1H3,(H,16,17)/b5-4+
InChIKeyDXZTUUCFWDNHHM-SNAWJCMRSA-N
MW325.19 g/mol
LogP3.37
Rot. Bonds3

About (E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid

(E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid (PubChem CID 116895519) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is (E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid
PubChem CID116895519
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name(E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid
SMILESCc1cc(-c2ccc(Br)s2)nc(/C=C/C(=O)O)n1
InChIInChI=1S/C12H9BrN2O2S/c1-7-6-8(9-2-3-10(13)18-9)15-11(14-7)4-5-12(16)17/h2-6H,1H3,(H,16,17)/b5-4+
InChIKeyDXZTUUCFWDNHHM-SNAWJCMRSA-N
XLogP3.37
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]acetic acid
CID 116894080
(E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid
CID 116901696
2-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]ethanamine
CID 82308235
2-(5-bromothiophen-2-yl)-7,8-dimethylquinoline-4-carboxylic acid
CID 63462150
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
(E)-3-[4-(4-methylphenyl)pyrimidin-2-yl]prop-2-enoic acid
CID 116901699
4-(5-bromothiophen-2-yl)-6-methyl-2-piperidin-3-ylpyrimidine
CID 116893430
4-(5-bromothiophen-2-yl)-6-methyl-2-piperazin-1-ylpyrimidine
CID 116894826
4-(5-bromothiophen-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82135226
(E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid
CID 116901703
6-(5-bromothiophen-2-yl)-3-methoxypyridazine-4-carboxylic acid
CID 117127047

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid (CID 116895519) is (E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid is Cc1cc(-c2ccc(Br)s2)nc(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid?
The InChIKey is DXZTUUCFWDNHHM-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c1-7-6-8(9-2-3-10(13)18-9)15-11(14-7)4-5-12(16)17/h2-6H,1H3,(H,16,17)/b5-4+.
What are the key properties of (E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid?
(E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid has a molecular weight of 325.19 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 116895519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).