2-(4-hexylphenyl)pyrimidine-5-carboxylic acid

C17H20N2O2 — CID 21388858

IUPAC2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
SMILESCCCCCCc1ccc(-c2ncc(C(=O)O)cn2)cc1
InChIInChI=1S/C17H20N2O2/c1-2-3-4-5-6-13-7-9-14(10-8-13)16-18-11-15(12-19-16)17(20)21/h7-12H,2-6H2,1H3,(H,20,21)
InChIKeyFOYJDDBRGGFCCH-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.96
Rot. Bonds7

About 2-(4-hexylphenyl)pyrimidine-5-carboxylic acid

2-(4-hexylphenyl)pyrimidine-5-carboxylic acid (PubChem CID 21388858) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(4-hexylphenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
PubChem CID21388858
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
SMILESCCCCCCc1ccc(-c2ncc(C(=O)O)cn2)cc1
InChIInChI=1S/C17H20N2O2/c1-2-3-4-5-6-13-7-9-14(10-8-13)16-18-11-15(12-19-16)17(20)21/h7-12H,2-6H2,1H3,(H,20,21)
InChIKeyFOYJDDBRGGFCCH-UHFFFAOYSA-N
XLogP3.96
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-(4-hexylphenyl)pyrimidin-5-ol
CID 604041
2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
CID 70283460
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
4-(4-dodecylphenyl)benzoic acid
CID 3092136
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylphenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-hexylphenyl)pyrimidine-5-carboxylic acid (CID 21388858) is 2-(4-hexylphenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-hexylphenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-hexylphenyl)pyrimidine-5-carboxylic acid is CCCCCCc1ccc(-c2ncc(C(=O)O)cn2)cc1.
What is the InChIKey of 2-(4-hexylphenyl)pyrimidine-5-carboxylic acid?
The InChIKey is FOYJDDBRGGFCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-3-4-5-6-13-7-9-14(10-8-13)16-18-11-15(12-19-16)17(20)21/h7-12H,2-6H2,1H3,(H,20,21).
What are the key properties of 2-(4-hexylphenyl)pyrimidine-5-carboxylic acid?
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylphenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 21388858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).