5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine

C26H38F2N2 — CID 21197056

IUPAC5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(CCCCC(C)F)c(F)c2)nc1
InChIInChI=1S/C26H38F2N2/c1-3-4-5-6-7-8-9-10-14-22-19-29-26(30-20-22)24-17-16-23(25(28)18-24)15-12-11-13-21(2)27/h16-21H,3-15H2,1-2H3
InChIKeyRAYHOHWLHKRFDF-UHFFFAOYSA-N
MW416.60 g/mol
LogP8.04
Rot. Bonds15

About 5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine

5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine (PubChem CID 21197056) has the molecular formula C26H38F2N2 and a molecular weight of 416.60 g/mol. Its IUPAC name is 5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine
PubChem CID21197056
Molecular FormulaC26H38F2N2
Molecular Weight416.60 g/mol
Exact Mass416.30
IUPAC Name5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(CCCCC(C)F)c(F)c2)nc1
InChIInChI=1S/C26H38F2N2/c1-3-4-5-6-7-8-9-10-14-22-19-29-26(30-20-22)24-17-16-23(25(28)18-24)15-12-11-13-21(2)27/h16-21H,3-15H2,1-2H3
InChIKeyRAYHOHWLHKRFDF-UHFFFAOYSA-N
XLogP8.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-decyl-3-fluorophenyl)-5-(6-fluoroheptyl)pyrimidine
CID 22370325
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine
CID 21197143
5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine
CID 21197044
2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine
CID 21270905
2-[4-(4-fluoropentyl)phenyl]-5-nonylpyrimidine
CID 139691675
2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine
CID 139691673
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine
CID 21197036
2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
CID 19380613
2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine
CID 19380741

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine?
The IUPAC name of 5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine (CID 21197056) is 5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine.
What is the SMILES notation for 5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine?
The canonical SMILES for 5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine is CCCCCCCCCCc1cnc(-c2ccc(CCCCC(C)F)c(F)c2)nc1.
What is the InChIKey of 5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine?
The InChIKey is RAYHOHWLHKRFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2N2/c1-3-4-5-6-7-8-9-10-14-22-19-29-26(30-20-22)24-17-16-23(25(28)18-24)15-12-11-13-21(2)27/h16-21H,3-15H2,1-2H3.
What are the key properties of 5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine?
5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine has a molecular weight of 416.60 g/mol, XLogP of 8.04, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine is sourced from PubChem (CID 21197056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).