2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine

C25H35FN2O — CID 173349617

IUPAC2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCC3CCCCC3)c(F)c2)nc1
InChIInChI=1S/C25H35FN2O/c1-2-3-4-5-6-8-13-21-17-27-25(28-18-21)22-14-15-24(23(26)16-22)29-19-20-11-9-7-10-12-20/h14-18,20H,2-13,19H2,1H3
InChIKeyKGMDRDSVZFVJEG-UHFFFAOYSA-N
MW398.57 g/mol
LogP7.14
Rot. Bonds11

About 2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine

2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine (PubChem CID 173349617) has the molecular formula C25H35FN2O and a molecular weight of 398.57 g/mol. Its IUPAC name is 2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine
PubChem CID173349617
Molecular FormulaC25H35FN2O
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCC3CCCCC3)c(F)c2)nc1
InChIInChI=1S/C25H35FN2O/c1-2-3-4-5-6-8-13-21-17-27-25(28-18-21)22-14-15-24(23(26)16-22)29-19-20-11-9-7-10-12-20/h14-18,20H,2-13,19H2,1H3
InChIKeyKGMDRDSVZFVJEG-UHFFFAOYSA-N
XLogP7.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 19083611
2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine
CID 173349706
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
[4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 54073584
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-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine
CID 21271038
2-fluoro-4-(5-octylpyrimidin-2-yl)phenol
CID 135689415
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine
CID 19839923

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine (CID 173349617) is 2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OCC3CCCCC3)c(F)c2)nc1.
What is the InChIKey of 2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine?
The InChIKey is KGMDRDSVZFVJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O/c1-2-3-4-5-6-8-13-21-17-27-25(28-18-21)22-14-15-24(23(26)16-22)29-19-20-11-9-7-10-12-20/h14-18,20H,2-13,19H2,1H3.
What are the key properties of 2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine?
2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine has a molecular weight of 398.57 g/mol, XLogP of 7.14, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine is sourced from PubChem (CID 173349617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).