2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid

C22H30N2O2 — CID 70283460

IUPAC2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
SMILESCCCCCCCCCCc1cnc(-c2ccc(CC(=O)O)cc2)nc1
InChIInChI=1S/C22H30N2O2/c1-2-3-4-5-6-7-8-9-10-19-16-23-22(24-17-19)20-13-11-18(12-14-20)15-21(25)26/h11-14,16-17H,2-10,15H2,1H3,(H,25,26)
InChIKeyUMOGOPQIKWDWTO-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.45
Rot. Bonds12

About 2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid

2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid (PubChem CID 70283460) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
PubChem CID70283460
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
SMILESCCCCCCCCCCc1cnc(-c2ccc(CC(=O)O)cc2)nc1
InChIInChI=1S/C22H30N2O2/c1-2-3-4-5-6-7-8-9-10-19-16-23-22(24-17-19)20-13-11-18(12-14-20)15-21(25)26/h11-14,16-17H,2-10,15H2,1H3,(H,25,26)
InChIKeyUMOGOPQIKWDWTO-UHFFFAOYSA-N
XLogP5.45
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.45
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
4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid
CID 70191963
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858
5-pentadecyl-2-(4-phenylphenyl)pyrimidine
CID 140591488

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid (CID 70283460) is 2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid is CCCCCCCCCCc1cnc(-c2ccc(CC(=O)O)cc2)nc1.
What is the InChIKey of 2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid?
The InChIKey is UMOGOPQIKWDWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-2-3-4-5-6-7-8-9-10-19-16-23-22(24-17-19)20-13-11-18(12-14-20)15-21(25)26/h11-14,16-17H,2-10,15H2,1H3,(H,25,26).
What are the key properties of 2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid?
2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid has a molecular weight of 354.49 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid is sourced from PubChem (CID 70283460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).