2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid

C26H38N2O3 — CID 67801993

IUPAC2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid
SMILESCCCCCCCCC(C(=O)O)C(C)c1ccc(-c2ncc(OCCCC)cn2)cc1
InChIInChI=1S/C26H38N2O3/c1-4-6-8-9-10-11-12-24(26(29)30)20(3)21-13-15-22(16-14-21)25-27-18-23(19-28-25)31-17-7-5-2/h13-16,18-20,24H,4-12,17H2,1-3H3,(H,29,30)
InChIKeyXUQYBSBTDIXVJA-UHFFFAOYSA-N
MW426.60 g/mol
LogP6.88
Rot. Bonds15

About 2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid

2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid (PubChem CID 67801993) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is 2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid.

Molecular Properties

Compound Name2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid
PubChem CID67801993
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid
SMILESCCCCCCCCC(C(=O)O)C(C)c1ccc(-c2ncc(OCCCC)cn2)cc1
InChIInChI=1S/C26H38N2O3/c1-4-6-8-9-10-11-12-24(26(29)30)20(3)21-13-15-22(16-14-21)25-27-18-23(19-28-25)31-17-7-5-2/h13-16,18-20,24H,4-12,17H2,1-3H3,(H,29,30)
InChIKeyXUQYBSBTDIXVJA-UHFFFAOYSA-N
XLogP6.88
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate
CID 18647369
2-[2-[4-(6-methoxyhexoxy)phenyl]pyrimidin-5-yl]undecanoic acid
CID 67681455
2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]undecanoic acid
CID 67681684
2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]nonanoic acid
CID 67681566
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
2-[4-[(3S)-3-fluorodecoxy]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 67849174

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid?
The IUPAC name of 2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid (CID 67801993) is 2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid.
What is the SMILES notation for 2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid?
The canonical SMILES for 2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid is CCCCCCCCC(C(=O)O)C(C)c1ccc(-c2ncc(OCCCC)cn2)cc1.
What is the InChIKey of 2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid?
The InChIKey is XUQYBSBTDIXVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-4-6-8-9-10-11-12-24(26(29)30)20(3)21-13-15-22(16-14-21)25-27-18-23(19-28-25)31-17-7-5-2/h13-16,18-20,24H,4-12,17H2,1-3H3,(H,29,30).
What are the key properties of 2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid?
2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid has a molecular weight of 426.60 g/mol, XLogP of 6.88, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(5-butoxypyrimidin-2-yl)phenyl]ethyl]decanoic acid is sourced from PubChem (CID 67801993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).