2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine

C26H39FN2O — CID 22844431

IUPAC2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OC[C@@H](F)CCCCCC)cc2)nc1
InChIInChI=1S/C26H39FN2O/c1-3-5-7-9-10-11-13-22-19-28-26(29-20-22)23-15-17-25(18-16-23)30-21-24(27)14-12-8-6-4-2/h15-20,24H,3-14,21H2,1-2H3/t24-/m0/s1
InChIKeyIQDPWXUFDVIKNQ-DEOSSOPVSA-N
MW414.61 g/mol
LogP7.73
Rot. Bonds16

About 2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine

2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine (PubChem CID 22844431) has the molecular formula C26H39FN2O and a molecular weight of 414.61 g/mol. Its IUPAC name is 2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
PubChem CID22844431
Molecular FormulaC26H39FN2O
Molecular Weight414.61 g/mol
Exact Mass414.30
IUPAC Name2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OC[C@@H](F)CCCCCC)cc2)nc1
InChIInChI=1S/C26H39FN2O/c1-3-5-7-9-10-11-13-22-19-28-26(29-20-22)23-15-17-25(18-16-23)30-21-24(27)14-12-8-6-4-2/h15-20,24H,3-14,21H2,1-2H3/t24-/m0/s1
InChIKeyIQDPWXUFDVIKNQ-DEOSSOPVSA-N
XLogP7.73
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 57.73
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-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine
CID 18697396
5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
CID 15476090
2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine
CID 18697310
2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine
CID 18697200
5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine
CID 18697305
2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine
CID 18697036
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295
5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine
CID 54330983

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine (CID 22844431) is 2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OC[C@@H](F)CCCCCC)cc2)nc1.
What is the InChIKey of 2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine?
The InChIKey is IQDPWXUFDVIKNQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H39FN2O/c1-3-5-7-9-10-11-13-22-19-28-26(29-20-22)23-15-17-25(18-16-23)30-21-24(27)14-12-8-6-4-2/h15-20,24H,3-14,21H2,1-2H3/t24-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine?
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine has a molecular weight of 414.61 g/mol, XLogP of 7.73, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine is sourced from PubChem (CID 22844431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).