[4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate

C26H29FN2O3 — CID 19762061

IUPAC[4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate
SMILESCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)C(C)(F)CCC)cc3)cn2)cc1
InChIInChI=1S/C26H29FN2O3/c1-4-6-16-31-22-11-9-20(10-12-22)24-28-17-21(18-29-24)19-7-13-23(14-8-19)32-25(30)26(3,27)15-5-2/h7-14,17-18H,4-6,15-16H2,1-3H3
InChIKeyNSTXHMNOAAGMFX-UHFFFAOYSA-N
MW436.53 g/mol
LogP6.42
Rot. Bonds10

About [4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate

[4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate (PubChem CID 19762061) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is [4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate.

Molecular Properties

Compound Name[4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate
PubChem CID19762061
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name[4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate
SMILESCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)C(C)(F)CCC)cc3)cn2)cc1
InChIInChI=1S/C26H29FN2O3/c1-4-6-16-31-22-11-9-20(10-12-22)24-28-17-21(18-29-24)19-7-13-23(14-8-19)32-25(30)26(3,27)15-5-2/h7-14,17-18H,4-6,15-16H2,1-3H3
InChIKeyNSTXHMNOAAGMFX-UHFFFAOYSA-N
XLogP6.42
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 56.42
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] 2-fluoro-2-methylheptanoate
CID 15745204
[4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139777787
[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate
CID 139623279
[4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate
CID 139777774
[4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate
CID 139777720
[4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate
CID 102594769
[4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 102047449
[4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139811888
[4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate
CID 139794389
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
4-[5-(4-nonoxyphenyl)pyrimidin-2-yl]phenol
CID 137234830

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate?
The IUPAC name of [4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate (CID 19762061) is [4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate.
What is the SMILES notation for [4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate?
The canonical SMILES for [4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate is CCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)C(C)(F)CCC)cc3)cn2)cc1.
What is the InChIKey of [4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate?
The InChIKey is NSTXHMNOAAGMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-4-6-16-31-22-11-9-20(10-12-22)24-28-17-21(18-29-24)19-7-13-23(14-8-19)32-25(30)26(3,27)15-5-2/h7-14,17-18H,4-6,15-16H2,1-3H3.
What are the key properties of [4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate?
[4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate has a molecular weight of 436.53 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate is sourced from PubChem (CID 19762061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).