2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine

C23H31F3N2O — CID 54370938

IUPAC2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine
SMILESCCCCCCC(F)COc1cnc(-c2ccc(CCCCC)c(F)c2F)nc1
InChIInChI=1S/C23H31F3N2O/c1-3-5-7-9-11-18(24)16-29-19-14-27-23(28-15-19)20-13-12-17(10-8-6-4-2)21(25)22(20)26/h12-15,18H,3-11,16H2,1-2H3
InChIKeyUTDJXPOYUFDCGQ-UHFFFAOYSA-N
MW408.51 g/mol
LogP6.84
Rot. Bonds13

About 2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine

2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine (PubChem CID 54370938) has the molecular formula C23H31F3N2O and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine.

Molecular Properties

Compound Name2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine
PubChem CID54370938
Molecular FormulaC23H31F3N2O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Name2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine
SMILESCCCCCCC(F)COc1cnc(-c2ccc(CCCCC)c(F)c2F)nc1
InChIInChI=1S/C23H31F3N2O/c1-3-5-7-9-11-18(24)16-29-19-14-27-23(28-15-19)20-13-12-17(10-8-6-4-2)21(25)22(20)26/h12-15,18H,3-11,16H2,1-2H3
InChIKeyUTDJXPOYUFDCGQ-UHFFFAOYSA-N
XLogP6.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 56.84
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-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine
CID 21197146
2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine
CID 21197036
2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-non-1-enylpyrimidine
CID 67627529
2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine
CID 18697169
2-[4-[(2R)-2-fluorobutoxy]phenyl]-5-[(2R)-2-fluorodecoxy]pyrimidine
CID 90769848
5-(2,6-difluorodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697072
2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine
CID 18697154
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol
CID 67627691
2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine
CID 18397192
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol
CID 57075266

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine?
The IUPAC name of 2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine (CID 54370938) is 2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine.
What is the SMILES notation for 2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine?
The canonical SMILES for 2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine is CCCCCCC(F)COc1cnc(-c2ccc(CCCCC)c(F)c2F)nc1.
What is the InChIKey of 2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine?
The InChIKey is UTDJXPOYUFDCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O/c1-3-5-7-9-11-18(24)16-29-19-14-27-23(28-15-19)20-13-12-17(10-8-6-4-2)21(25)22(20)26/h12-15,18H,3-11,16H2,1-2H3.
What are the key properties of 2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine?
2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine has a molecular weight of 408.51 g/mol, XLogP of 6.84, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine is sourced from PubChem (CID 54370938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).