[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate

C23H32N2O3 — CID 23180545

IUPAC[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate
SMILESCCCCOc1cnc(-c2ccc(OC(=O)CCCCC(C)CC)cc2)nc1
InChIInChI=1S/C23H32N2O3/c1-4-6-15-27-21-16-24-23(25-17-21)19-11-13-20(14-12-19)28-22(26)10-8-7-9-18(3)5-2/h11-14,16-18H,4-10,15H2,1-3H3
InChIKeyLUDZLCCLSOYCKZ-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.83
Rot. Bonds12

About [4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate

[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate (PubChem CID 23180545) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is [4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate.

Molecular Properties

Compound Name[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate
PubChem CID23180545
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate
SMILESCCCCOc1cnc(-c2ccc(OC(=O)CCCCC(C)CC)cc2)nc1
InChIInChI=1S/C23H32N2O3/c1-4-6-15-27-21-16-24-23(25-17-21)19-11-13-20(14-12-19)28-22(26)10-8-7-9-18(3)5-2/h11-14,16-18H,4-10,15H2,1-3H3
InChIKeyLUDZLCCLSOYCKZ-UHFFFAOYSA-N
XLogP5.83
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.83
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-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309
[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866324
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate
CID 18611624
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 5-methylheptanoate
CID 19866253
[4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate
CID 23181048
[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-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
CID 70363824
[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate
CID 139711500
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398

Frequently Asked Questions

What is the IUPAC name of [4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate?
The IUPAC name of [4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate (CID 23180545) is [4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate.
What is the SMILES notation for [4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate?
The canonical SMILES for [4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate is CCCCOc1cnc(-c2ccc(OC(=O)CCCCC(C)CC)cc2)nc1.
What is the InChIKey of [4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate?
The InChIKey is LUDZLCCLSOYCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-4-6-15-27-21-16-24-23(25-17-21)19-11-13-20(14-12-19)28-22(26)10-8-7-9-18(3)5-2/h11-14,16-18H,4-10,15H2,1-3H3.
What are the key properties of [4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate?
[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate has a molecular weight of 384.52 g/mol, XLogP of 5.83, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate is sourced from PubChem (CID 23180545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).