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

C23H31F3N2O — CID 10993240

IUPAC2-(2,3-difluoro-4-pentylphenyl)-5-[(2R)-2-fluorooctoxy]pyrimidine
SMILESCCCCCC[C@@H](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/t18-/m1/s1
InChIKeyUTDJXPOYUFDCGQ-GOSISDBHSA-N
MW408.51 g/mol
LogP6.84
Rot. Bonds13

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

2-(2,3-difluoro-4-pentylphenyl)-5-[(2R)-2-fluorooctoxy]pyrimidine (PubChem CID 10993240) 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-[(2R)-2-fluorooctoxy]pyrimidine.

Molecular Properties

Compound Name2-(2,3-difluoro-4-pentylphenyl)-5-[(2R)-2-fluorooctoxy]pyrimidine
PubChem CID10993240
Molecular FormulaC23H31F3N2O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Name2-(2,3-difluoro-4-pentylphenyl)-5-[(2R)-2-fluorooctoxy]pyrimidine
SMILESCCCCCC[C@@H](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/t18-/m1/s1
InChIKeyUTDJXPOYUFDCGQ-GOSISDBHSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-pentylphenyl)-5-[(2R)-2-fluorooctoxy]pyrimidine?
The IUPAC name of 2-(2,3-difluoro-4-pentylphenyl)-5-[(2R)-2-fluorooctoxy]pyrimidine (CID 10993240) is 2-(2,3-difluoro-4-pentylphenyl)-5-[(2R)-2-fluorooctoxy]pyrimidine.
What is the SMILES notation for 2-(2,3-difluoro-4-pentylphenyl)-5-[(2R)-2-fluorooctoxy]pyrimidine?
The canonical SMILES for 2-(2,3-difluoro-4-pentylphenyl)-5-[(2R)-2-fluorooctoxy]pyrimidine is CCCCCC[C@@H](F)COc1cnc(-c2ccc(CCCCC)c(F)c2F)nc1.
What is the InChIKey of 2-(2,3-difluoro-4-pentylphenyl)-5-[(2R)-2-fluorooctoxy]pyrimidine?
The InChIKey is UTDJXPOYUFDCGQ-GOSISDBHSA-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/t18-/m1/s1.
What are the key properties of 2-(2,3-difluoro-4-pentylphenyl)-5-[(2R)-2-fluorooctoxy]pyrimidine?
2-(2,3-difluoro-4-pentylphenyl)-5-[(2R)-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-[(2R)-2-fluorooctoxy]pyrimidine is sourced from PubChem (CID 10993240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).