[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate

C20H25FN2O2 — CID 19008379

IUPAC[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate
SMILESCCCCCc1cnc(-c2ccc(OC(=O)CCCC)c(F)c2)nc1
InChIInChI=1S/C20H25FN2O2/c1-3-5-7-8-15-13-22-20(23-14-15)16-10-11-18(17(21)12-16)25-19(24)9-6-4-2/h10-14H,3-9H2,1-2H3
InChIKeyCAIUWRQYVZEJTG-UHFFFAOYSA-N
MW344.43 g/mol
LogP5.11
Rot. Bonds9

About [2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate

[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate (PubChem CID 19008379) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is [2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate.

Molecular Properties

Compound Name[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate
PubChem CID19008379
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate
SMILESCCCCCc1cnc(-c2ccc(OC(=O)CCCC)c(F)c2)nc1
InChIInChI=1S/C20H25FN2O2/c1-3-5-7-8-15-13-22-20(23-14-15)16-10-11-18(17(21)12-16)25-19(24)9-6-4-2/h10-14H,3-9H2,1-2H3
InChIKeyCAIUWRQYVZEJTG-UHFFFAOYSA-N
XLogP5.11
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-decyl-2-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54177207
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
CID 54128487
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
[4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate
CID 15027168
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 54063656
2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
CID 57180367
[2-fluoro-4-(4-fluorophenyl)phenyl] pentanoate
CID 54239490
5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine
CID 21197044
2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine
CID 19380661
2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine
CID 19380741
2-fluoro-4-(5-octylpyrimidin-2-yl)phenol
CID 135689415
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate?
The IUPAC name of [2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate (CID 19008379) is [2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate.
What is the SMILES notation for [2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate?
The canonical SMILES for [2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate is CCCCCc1cnc(-c2ccc(OC(=O)CCCC)c(F)c2)nc1.
What is the InChIKey of [2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate?
The InChIKey is CAIUWRQYVZEJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-3-5-7-8-15-13-22-20(23-14-15)16-10-11-18(17(21)12-16)25-19(24)9-6-4-2/h10-14H,3-9H2,1-2H3.
What are the key properties of [2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate?
[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate has a molecular weight of 344.43 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate is sourced from PubChem (CID 19008379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).