2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine

C32H51FN2O — CID 19380637

IUPAC2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
SMILESCCCCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCCCC)cc2)nc1
InChIInChI=1S/C32H51FN2O/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-28-26-34-32(35-27-28)29-20-22-31(23-21-29)36-25-24-30(33)19-16-6-4-2/h20-23,26-27,30H,3-19,24-25H2,1-2H3
InChIKeyAVRQQPXRIXZJEV-UHFFFAOYSA-N
MW498.77 g/mol
LogP10.07
Rot. Bonds22

About 2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine

2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine (PubChem CID 19380637) has the molecular formula C32H51FN2O and a molecular weight of 498.77 g/mol. Its IUPAC name is 2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine.

Molecular Properties

Compound Name2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
PubChem CID19380637
Molecular FormulaC32H51FN2O
Molecular Weight498.77 g/mol
Exact Mass498.40
IUPAC Name2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
SMILESCCCCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCCCC)cc2)nc1
InChIInChI=1S/C32H51FN2O/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-28-26-34-32(35-27-28)29-20-22-31(23-21-29)36-25-24-30(33)19-16-6-4-2/h20-23,26-27,30H,3-19,24-25H2,1-2H3
InChIKeyAVRQQPXRIXZJEV-UHFFFAOYSA-N
XLogP10.07
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.77
LogP ≤ 510.07
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-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18696764
2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine
CID 18697346
5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
CID 54434508
5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19380695
2-[4-(3,7-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18697313
2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
CID 19380659
2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
CID 19380701
2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine
CID 18697050
5-decyl-2-[4-(4-fluoroheptoxy)phenyl]pyrimidine
CID 19105694
5-dodecyl-2-[4-(3-fluoropentoxy)phenyl]pyrimidine
CID 19380757
2-[4-[(3S)-3-fluorodecoxy]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 67849174

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine?
The IUPAC name of 2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine (CID 19380637) is 2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine.
What is the SMILES notation for 2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine?
The canonical SMILES for 2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine is CCCCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCCCC)cc2)nc1.
What is the InChIKey of 2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine?
The InChIKey is AVRQQPXRIXZJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51FN2O/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-28-26-34-32(35-27-28)29-20-22-31(23-21-29)36-25-24-30(33)19-16-6-4-2/h20-23,26-27,30H,3-19,24-25H2,1-2H3.
What are the key properties of 2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine?
2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine has a molecular weight of 498.77 g/mol, XLogP of 10.07, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine is sourced from PubChem (CID 19380637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).