5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid

C13H7ClN2O2 — CID 90102723

IUPAC5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1ncc(C#Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C13H7ClN2O2/c14-11-3-1-2-9(6-11)4-5-10-7-15-12(13(17)18)16-8-10/h1-3,6-8H,(H,17,18)
InChIKeyWEUBCYYAOQULDX-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.23
Rot. Bonds1

About 5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid

5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid (PubChem CID 90102723) has the molecular formula C13H7ClN2O2 and a molecular weight of 258.66 g/mol. Its IUPAC name is 5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid
PubChem CID90102723
Molecular FormulaC13H7ClN2O2
Molecular Weight258.66 g/mol
Exact Mass258.02
IUPAC Name5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1ncc(C#Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C13H7ClN2O2/c14-11-3-1-2-9(6-11)4-5-10-7-15-12(13(17)18)16-8-10/h1-3,6-8H,(H,17,18)
InChIKeyWEUBCYYAOQULDX-UHFFFAOYSA-N
XLogP2.23
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)prop-2-ynamide
CID 22355190
3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride
CID 67048219
3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid
CID 123419871
[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate
CID 122583315
5-[2-(5-chloro-3-pyridinyl)ethynyl]pyridine-2-carboxylic acid
CID 70896540
[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid
CID 68700778
[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-hydroxycyclohexyl)methanone
CID 58227495
5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid
CID 170466052
4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol
CID 69322850
1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone
CID 58227437
[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 51355652
N-tert-butyl-5-[2-(3-chlorophenyl)ethynyl]-N-ethylpyridine-2-carboxamide;N-tert-butyl-N-ethyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
CID 122583312

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid (CID 90102723) is 5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid is O=C(O)c1ncc(C#Cc2cccc(Cl)c2)cn1.
What is the InChIKey of 5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid?
The InChIKey is WEUBCYYAOQULDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O2/c14-11-3-1-2-9(6-11)4-5-10-7-15-12(13(17)18)16-8-10/h1-3,6-8H,(H,17,18).
What are the key properties of 5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid?
5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid has a molecular weight of 258.66 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 90102723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).