2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid

C25H36N2O2 — CID 57242753

IUPAC2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid
SMILESCCCCCCCCC(Cc1ccc(-c2ncc(CCCC)cn2)cc1)C(=O)O
InChIInChI=1S/C25H36N2O2/c1-3-5-7-8-9-10-12-23(25(28)29)17-20-13-15-22(16-14-20)24-26-18-21(19-27-24)11-6-4-2/h13-16,18-19,23H,3-12,17H2,1-2H3,(H,28,29)
InChIKeyFNQAROJIMGFKHO-UHFFFAOYSA-N
MW396.58 g/mol
LogP6.48
Rot. Bonds14

About 2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid

2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid (PubChem CID 57242753) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid.

Molecular Properties

Compound Name2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid
PubChem CID57242753
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid
SMILESCCCCCCCCC(Cc1ccc(-c2ncc(CCCC)cn2)cc1)C(=O)O
InChIInChI=1S/C25H36N2O2/c1-3-5-7-8-9-10-12-23(25(28)29)17-20-13-15-22(16-14-20)24-26-18-21(19-27-24)11-6-4-2/h13-16,18-19,23H,3-12,17H2,1-2H3,(H,28,29)
InChIKeyFNQAROJIMGFKHO-UHFFFAOYSA-N
XLogP6.48
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 56.48
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

2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid
CID 172706688
2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
CID 70283460
2-benzyldodecanoic acid
CID 14250629
1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate
CID 54452009
2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid
CID 57112804
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid?
The IUPAC name of 2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid (CID 57242753) is 2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid.
What is the SMILES notation for 2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid?
The canonical SMILES for 2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid is CCCCCCCCC(Cc1ccc(-c2ncc(CCCC)cn2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid?
The InChIKey is FNQAROJIMGFKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-3-5-7-8-9-10-12-23(25(28)29)17-20-13-15-22(16-14-20)24-26-18-21(19-27-24)11-6-4-2/h13-16,18-19,23H,3-12,17H2,1-2H3,(H,28,29).
What are the key properties of 2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid?
2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid has a molecular weight of 396.58 g/mol, XLogP of 6.48, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid is sourced from PubChem (CID 57242753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).