2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine

C20H27FN2O — CID 19380613

IUPAC2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
SMILESCCCCCCc1cnc(-c2ccc(OCCC(C)F)cc2)nc1
InChIInChI=1S/C20H27FN2O/c1-3-4-5-6-7-17-14-22-20(23-15-17)18-8-10-19(11-9-18)24-13-12-16(2)21/h8-11,14-16H,3-7,12-13H2,1-2H3
InChIKeyRZARKCCJQNMKML-UHFFFAOYSA-N
MW330.45 g/mol
LogP5.39
Rot. Bonds10

About 2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine

2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine (PubChem CID 19380613) has the molecular formula C20H27FN2O and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine.

Molecular Properties

Compound Name2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
PubChem CID19380613
Molecular FormulaC20H27FN2O
Molecular Weight330.45 g/mol
Exact Mass330.21
IUPAC Name2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
SMILESCCCCCCc1cnc(-c2ccc(OCCC(C)F)cc2)nc1
InChIInChI=1S/C20H27FN2O/c1-3-4-5-6-7-17-14-22-20(23-15-17)18-8-10-19(11-9-18)24-13-12-16(2)21/h8-11,14-16H,3-7,12-13H2,1-2H3
InChIKeyRZARKCCJQNMKML-UHFFFAOYSA-N
XLogP5.39
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.45
LogP ≤ 55.39
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-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine
CID 18697088
5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
CID 54434508
5-dodecyl-2-[4-(3-fluoropentoxy)phenyl]pyrimidine
CID 19380757
2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
CID 19380637
5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19380695
2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
CID 19380659
2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
CID 19380701
2-[4-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
2-[4-(3,7-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18697313
2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18696764
2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine
CID 18697346

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine?
The IUPAC name of 2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine (CID 19380613) is 2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine.
What is the SMILES notation for 2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine?
The canonical SMILES for 2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine is CCCCCCc1cnc(-c2ccc(OCCC(C)F)cc2)nc1.
What is the InChIKey of 2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine?
The InChIKey is RZARKCCJQNMKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O/c1-3-4-5-6-7-17-14-22-20(23-15-17)18-8-10-19(11-9-18)24-13-12-16(2)21/h8-11,14-16H,3-7,12-13H2,1-2H3.
What are the key properties of 2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine?
2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine has a molecular weight of 330.45 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine is sourced from PubChem (CID 19380613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).