4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid

C21H17N3O2 — CID 67899155

IUPAC4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid
SMILESCCCc1ccc(-c2ncc(C(=O)O)c(-c3ccccc3C#N)n2)cc1
InChIInChI=1S/C21H17N3O2/c1-2-5-14-8-10-15(11-9-14)20-23-13-18(21(25)26)19(24-20)17-7-4-3-6-16(17)12-22/h3-4,6-11,13H,2,5H2,1H3,(H,25,26)
InChIKeyLVVKMSJFRKXSQE-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.33
Rot. Bonds5

About 4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid

4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid (PubChem CID 67899155) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid
PubChem CID67899155
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid
SMILESCCCc1ccc(-c2ncc(C(=O)O)c(-c3ccccc3C#N)n2)cc1
InChIInChI=1S/C21H17N3O2/c1-2-5-14-8-10-15(11-9-14)20-23-13-18(21(25)26)19(24-20)17-7-4-3-6-16(17)12-22/h3-4,6-11,13H,2,5H2,1H3,(H,25,26)
InChIKeyLVVKMSJFRKXSQE-UHFFFAOYSA-N
XLogP4.33
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-cyanophenyl)-2-(4-prop-2-enylphenyl)pyrimidine-5-carboxylic acid
CID 67899182
3-[4-(2-cyanophenyl)phenyl]propanoic acid
CID 1394467
2-[4-[2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881964
2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid
CID 106849450
3-phenyl-2-(4-propylphenyl)benzoic acid
CID 175832931
4-(ethylamino)-2-(4-methylphenyl)pyrimidine-5-carboxylic acid
CID 82169097
N-ethyl-2,4-diphenylpyrimidine-5-carboxamide
CID 1470755
2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid
CID 136889195
2-(4-octylphenyl)benzoic acid
CID 23035037
2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid
CID 58415881
2-(4-butylphenyl)-4-fluoropyrimidine-5-carbonitrile
CID 70492924
2-(5-ethylpyrimidin-2-yl)benzonitrile
CID 141346373

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid (CID 67899155) is 4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid is CCCc1ccc(-c2ncc(C(=O)O)c(-c3ccccc3C#N)n2)cc1.
What is the InChIKey of 4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid?
The InChIKey is LVVKMSJFRKXSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-2-5-14-8-10-15(11-9-14)20-23-13-18(21(25)26)19(24-20)17-7-4-3-6-16(17)12-22/h3-4,6-11,13H,2,5H2,1H3,(H,25,26).
What are the key properties of 4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid?
4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid has a molecular weight of 343.39 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanophenyl)-2-(4-propylphenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 67899155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).