1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid

C12H11N3O2S — CID 126848857

IUPAC1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cc(-c3cccs3)ncn2)C1
InChIInChI=1S/C12H11N3O2S/c16-12(17)8-5-15(6-8)11-4-9(13-7-14-11)10-2-1-3-18-10/h1-4,7-8H,5-6H2,(H,16,17)
InChIKeyJNHBXHXXQOUXHN-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.73
Rot. Bonds3

About 1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid

1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid (PubChem CID 126848857) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid
PubChem CID126848857
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cc(-c3cccs3)ncn2)C1
InChIInChI=1S/C12H11N3O2S/c16-12(17)8-5-15(6-8)11-4-9(13-7-14-11)10-2-1-3-18-10/h1-4,7-8H,5-6H2,(H,16,17)
InChIKeyJNHBXHXXQOUXHN-UHFFFAOYSA-N
XLogP1.73
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-thiophen-2-ylpyrimidin-4-yl)pyrrolidin-3-ol
CID 126848882
1-(6-thiophen-2-ylpyrimidin-4-yl)piperidin-4-amine
CID 126848865
ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849929
tert-butyl N-[1-(6-thiophen-2-ylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 126849919
1-(6-phenylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 102549329
2,2,4,4-tetramethyl-1-(6-thiophen-2-ylpyrimidin-4-yl)pyrrolidin-3-ol
CID 166433858
1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid
CID 126849052
1-(6-cyanopyrimidin-4-yl)azetidine-3-carboxylic acid
CID 127019238
cyclopropyl-[4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]methanone
CID 121018196
N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90545446
N-tert-butyl-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168055
2-[1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one
CID 56724575

Frequently Asked Questions

What is the IUPAC name of 1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid (CID 126848857) is 1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid is O=C(O)C1CN(c2cc(-c3cccs3)ncn2)C1.
What is the InChIKey of 1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid?
The InChIKey is JNHBXHXXQOUXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c16-12(17)8-5-15(6-8)11-4-9(13-7-14-11)10-2-1-3-18-10/h1-4,7-8H,5-6H2,(H,16,17).
What are the key properties of 1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid?
1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid has a molecular weight of 261.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 126848857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).