[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate

C26H38N2O3 — CID 18611624

IUPAC[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1ccc(-c2ncc(OC[C@@H](C)CC)cn2)cc1
InChIInChI=1S/C26H38N2O3/c1-4-6-7-8-9-10-11-12-13-25(29)31-23-16-14-22(15-17-23)26-27-18-24(19-28-26)30-20-21(3)5-2/h14-19,21H,4-13,20H2,1-3H3/t21-/m0/s1
InChIKeyXUFOYJXPHQEWPI-NRFANRHFSA-N
MW426.60 g/mol
LogP7.00
Rot. Bonds15

About [4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate

[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate (PubChem CID 18611624) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is [4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate.

Molecular Properties

Compound Name[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate
PubChem CID18611624
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1ccc(-c2ncc(OC[C@@H](C)CC)cn2)cc1
InChIInChI=1S/C26H38N2O3/c1-4-6-7-8-9-10-11-12-13-25(29)31-23-16-14-22(15-17-23)26-27-18-24(19-28-26)30-20-21(3)5-2/h14-19,21H,4-13,20H2,1-3H3/t21-/m0/s1
InChIKeyXUFOYJXPHQEWPI-NRFANRHFSA-N
XLogP7.00
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate
CID 23180545
[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
CID 22399873
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309
[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866324
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 5-methylheptanoate
CID 19866253
[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate
CID 139711500
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866
[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
CID 70363824
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate?
The IUPAC name of [4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate (CID 18611624) is [4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate.
What is the SMILES notation for [4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate?
The canonical SMILES for [4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate is CCCCCCCCCCC(=O)Oc1ccc(-c2ncc(OC[C@@H](C)CC)cn2)cc1.
What is the InChIKey of [4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate?
The InChIKey is XUFOYJXPHQEWPI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-4-6-7-8-9-10-11-12-13-25(29)31-23-16-14-22(15-17-23)26-27-18-24(19-28-26)30-20-21(3)5-2/h14-19,21H,4-13,20H2,1-3H3/t21-/m0/s1.
What are the key properties of [4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate?
[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate has a molecular weight of 426.60 g/mol, XLogP of 7.00, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate is sourced from PubChem (CID 18611624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).