3-[4-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid

C16H13ClN2O2 — CID 54757621

IUPAC3-[4-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid
SMILESCc1cnc(Cl)nc1C#Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C16H13ClN2O2/c1-11-10-18-16(17)19-14(11)8-6-12-2-4-13(5-3-12)7-9-15(20)21/h2-5,10H,7,9H2,1H3,(H,20,21)
InChIKeyWUGTZEYJRXUQPX-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.86
Rot. Bonds3

About 3-[4-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid

3-[4-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid (PubChem CID 54757621) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-[4-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid
PubChem CID54757621
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name3-[4-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid
SMILESCc1cnc(Cl)nc1C#Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C16H13ClN2O2/c1-11-10-18-16(17)19-14(11)8-6-12-2-4-13(5-3-12)7-9-15(20)21/h2-5,10H,7,9H2,1H3,(H,20,21)
InChIKeyWUGTZEYJRXUQPX-UHFFFAOYSA-N
XLogP2.86
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid (CID 54757621) is 3-[4-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid is Cc1cnc(Cl)nc1C#Cc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid?
The InChIKey is WUGTZEYJRXUQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-11-10-18-16(17)19-14(11)8-6-12-2-4-13(5-3-12)7-9-15(20)21/h2-5,10H,7,9H2,1H3,(H,20,21).
What are the key properties of 3-[4-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid has a molecular weight of 300.75 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 54757621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).