5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine

C25H36F2N2O — CID 21197143

IUPAC5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine
SMILESCCCCCCCCCCOc1cnc(-c2ccc(CCCC(C)F)c(F)c2)nc1
InChIInChI=1S/C25H36F2N2O/c1-3-4-5-6-7-8-9-10-16-30-23-18-28-25(29-19-23)22-15-14-21(24(27)17-22)13-11-12-20(2)26/h14-15,17-20H,3-13,16H2,1-2H3
InChIKeyTWCXKRCPFILMBI-UHFFFAOYSA-N
MW418.57 g/mol
LogP7.48
Rot. Bonds15

About 5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine

5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine (PubChem CID 21197143) has the molecular formula C25H36F2N2O and a molecular weight of 418.57 g/mol. Its IUPAC name is 5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine
PubChem CID21197143
Molecular FormulaC25H36F2N2O
Molecular Weight418.57 g/mol
Exact Mass418.28
IUPAC Name5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine
SMILESCCCCCCCCCCOc1cnc(-c2ccc(CCCC(C)F)c(F)c2)nc1
InChIInChI=1S/C25H36F2N2O/c1-3-4-5-6-7-8-9-10-16-30-23-18-28-25(29-19-23)22-15-14-21(24(27)17-22)13-11-12-20(2)26/h14-15,17-20H,3-13,16H2,1-2H3
InChIKeyTWCXKRCPFILMBI-UHFFFAOYSA-N
XLogP7.48
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 57.48
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

5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine
CID 21197056
2-(4-decyl-3-fluorophenyl)-5-(6-fluoroheptyl)pyrimidine
CID 22370325
5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
CID 22358436
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine
CID 21197044
2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine
CID 21197146
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
CID 19380613
2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine
CID 21197147
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine
CID 21270905

Frequently Asked Questions

What is the IUPAC name of 5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine?
The IUPAC name of 5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine (CID 21197143) is 5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine.
What is the SMILES notation for 5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine?
The canonical SMILES for 5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine is CCCCCCCCCCOc1cnc(-c2ccc(CCCC(C)F)c(F)c2)nc1.
What is the InChIKey of 5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine?
The InChIKey is TWCXKRCPFILMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N2O/c1-3-4-5-6-7-8-9-10-16-30-23-18-28-25(29-19-23)22-15-14-21(24(27)17-22)13-11-12-20(2)26/h14-15,17-20H,3-13,16H2,1-2H3.
What are the key properties of 5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine?
5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine has a molecular weight of 418.57 g/mol, XLogP of 7.48, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine is sourced from PubChem (CID 21197143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).