4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid

C21H15N3O2 — CID 67899182

IUPAC4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid
SMILESC=CCc1ccc(-c2ncc(C(=O)O)c(-c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C21H15N3O2/c1-2-3-14-4-10-17(11-5-14)20-23-13-18(21(25)26)19(24-20)16-8-6-15(12-22)7-9-16/h2,4-11,13H,1,3H2,(H,25,26)
InChIKeyUONDQJIVYSUUPO-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.11
Rot. Bonds5

About 4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid

4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid (PubChem CID 67899182) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid
PubChem CID67899182
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid
SMILESC=CCc1ccc(-c2ncc(C(=O)O)c(-c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C21H15N3O2/c1-2-3-14-4-10-17(11-5-14)20-23-13-18(21(25)26)19(24-20)16-8-6-15(12-22)7-9-16/h2,4-11,13H,1,3H2,(H,25,26)
InChIKeyUONDQJIVYSUUPO-UHFFFAOYSA-N
XLogP4.11
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid (CID 67899182) is 4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid is C=CCc1ccc(-c2ncc(C(=O)O)c(-c3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid?
The InChIKey is UONDQJIVYSUUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c1-2-3-14-4-10-17(11-5-14)20-23-13-18(21(25)26)19(24-20)16-8-6-15(12-22)7-9-16/h2,4-11,13H,1,3H2,(H,25,26).
What are the key properties of 4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid?
4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 67899182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).