5-[(2S)-2-fluorooctoxy]-2-[4-(4-pentylphenyl)phenyl]pyrimidine

C29H37FN2O — CID 18647407

IUPAC5-[(2S)-2-fluorooctoxy]-2-[4-(4-pentylphenyl)phenyl]pyrimidine
SMILESCCCCCC[C@H](F)COc1cnc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)nc1
InChIInChI=1S/C29H37FN2O/c1-3-5-7-9-11-27(30)22-33-28-20-31-29(32-21-28)26-18-16-25(17-19-26)24-14-12-23(13-15-24)10-8-6-4-2/h12-21,27H,3-11,22H2,1-2H3/t27-/m0/s1
InChIKeyMKUZXUCRKXSAOQ-MHZLTWQESA-N
MW448.63 g/mol
LogP8.23
Rot. Bonds14

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

5-[(2S)-2-fluorooctoxy]-2-[4-(4-pentylphenyl)phenyl]pyrimidine (PubChem CID 18647407) has the molecular formula C29H37FN2O and a molecular weight of 448.63 g/mol. Its IUPAC name is 5-[(2S)-2-fluorooctoxy]-2-[4-(4-pentylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-[(2S)-2-fluorooctoxy]-2-[4-(4-pentylphenyl)phenyl]pyrimidine
PubChem CID18647407
Molecular FormulaC29H37FN2O
Molecular Weight448.63 g/mol
Exact Mass448.29
IUPAC Name5-[(2S)-2-fluorooctoxy]-2-[4-(4-pentylphenyl)phenyl]pyrimidine
SMILESCCCCCC[C@H](F)COc1cnc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)nc1
InChIInChI=1S/C29H37FN2O/c1-3-5-7-9-11-27(30)22-33-28-20-31-29(32-21-28)26-18-16-25(17-19-26)24-14-12-23(13-15-24)10-8-6-4-2/h12-21,27H,3-11,22H2,1-2H3/t27-/m0/s1
InChIKeyMKUZXUCRKXSAOQ-MHZLTWQESA-N
XLogP8.23
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 58.23
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 5-[(2S)-2-fluorooctoxy]-2-[4-(4-pentylphenyl)phenyl]pyrimidine?
The IUPAC name of 5-[(2S)-2-fluorooctoxy]-2-[4-(4-pentylphenyl)phenyl]pyrimidine (CID 18647407) is 5-[(2S)-2-fluorooctoxy]-2-[4-(4-pentylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 5-[(2S)-2-fluorooctoxy]-2-[4-(4-pentylphenyl)phenyl]pyrimidine?
The canonical SMILES for 5-[(2S)-2-fluorooctoxy]-2-[4-(4-pentylphenyl)phenyl]pyrimidine is CCCCCC[C@H](F)COc1cnc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)nc1.
What is the InChIKey of 5-[(2S)-2-fluorooctoxy]-2-[4-(4-pentylphenyl)phenyl]pyrimidine?
The InChIKey is MKUZXUCRKXSAOQ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H37FN2O/c1-3-5-7-9-11-27(30)22-33-28-20-31-29(32-21-28)26-18-16-25(17-19-26)24-14-12-23(13-15-24)10-8-6-4-2/h12-21,27H,3-11,22H2,1-2H3/t27-/m0/s1.
What are the key properties of 5-[(2S)-2-fluorooctoxy]-2-[4-(4-pentylphenyl)phenyl]pyrimidine?
5-[(2S)-2-fluorooctoxy]-2-[4-(4-pentylphenyl)phenyl]pyrimidine has a molecular weight of 448.63 g/mol, XLogP of 8.23, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-fluorooctoxy]-2-[4-(4-pentylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 18647407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).