6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid

C22H18N2O2 — CID 23652772

IUPAC6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid
SMILESO=C(O)CCCC#Cc1ncc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C22H18N2O2/c25-21(26)15-9-3-8-14-20-23-16-19(17-10-4-1-5-11-17)22(24-20)18-12-6-2-7-13-18/h1-2,4-7,10-13,16H,3,9,15H2,(H,25,26)
InChIKeyJDIZYOJHGFGOMF-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.42
Rot. Bonds5

About 6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid

6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid (PubChem CID 23652772) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid.

Molecular Properties

Compound Name6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid
PubChem CID23652772
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid
SMILESO=C(O)CCCC#Cc1ncc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C22H18N2O2/c25-21(26)15-9-3-8-14-20-23-16-19(17-10-4-1-5-11-17)22(24-20)18-12-6-2-7-13-18/h1-2,4-7,10-13,16H,3,9,15H2,(H,25,26)
InChIKeyJDIZYOJHGFGOMF-UHFFFAOYSA-N
XLogP4.42
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid?
The IUPAC name of 6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid (CID 23652772) is 6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid.
What is the SMILES notation for 6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid?
The canonical SMILES for 6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid is O=C(O)CCCC#Cc1ncc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid?
The InChIKey is JDIZYOJHGFGOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c25-21(26)15-9-3-8-14-20-23-16-19(17-10-4-1-5-11-17)22(24-20)18-12-6-2-7-13-18/h1-2,4-7,10-13,16H,3,9,15H2,(H,25,26).
What are the key properties of 6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid?
6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid has a molecular weight of 342.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid is sourced from PubChem (CID 23652772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).