2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine

C26H37F3N2 — CID 21197036

IUPAC2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(CCCCC(C)F)cn2)c(F)c1F
InChIInChI=1S/C26H37F3N2/c1-3-4-5-6-7-8-9-10-15-22-16-17-23(25(29)24(22)28)26-30-18-21(19-31-26)14-12-11-13-20(2)27/h16-20H,3-15H2,1-2H3
InChIKeyDQGIJCAOCOQMFW-UHFFFAOYSA-N
MW434.59 g/mol
LogP8.18
Rot. Bonds15

About 2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine

2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine (PubChem CID 21197036) has the molecular formula C26H37F3N2 and a molecular weight of 434.59 g/mol. Its IUPAC name is 2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine.

Molecular Properties

Compound Name2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine
PubChem CID21197036
Molecular FormulaC26H37F3N2
Molecular Weight434.59 g/mol
Exact Mass434.29
IUPAC Name2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(CCCCC(C)F)cn2)c(F)c1F
InChIInChI=1S/C26H37F3N2/c1-3-4-5-6-7-8-9-10-15-22-16-17-23(25(29)24(22)28)26-30-18-21(19-31-26)14-12-11-13-20(2)27/h16-20H,3-15H2,1-2H3
InChIKeyDQGIJCAOCOQMFW-UHFFFAOYSA-N
XLogP8.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 58.18
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-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine
CID 21197146
2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-non-1-enylpyrimidine
CID 67627529
2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine
CID 54370938
2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine
CID 19103459
5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine
CID 21197056
2-(4-decyl-3-fluorophenyl)-5-(6-fluoroheptyl)pyrimidine
CID 22370325
7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol
CID 67627691
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
2-[4-(4-fluoropentyl)phenyl]-5-nonylpyrimidine
CID 139691675
2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine
CID 139691673
2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine
CID 21197147
5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine
CID 139601653

Frequently Asked Questions

What is the IUPAC name of 2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine?
The IUPAC name of 2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine (CID 21197036) is 2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine.
What is the SMILES notation for 2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine?
The canonical SMILES for 2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine is CCCCCCCCCCc1ccc(-c2ncc(CCCCC(C)F)cn2)c(F)c1F.
What is the InChIKey of 2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine?
The InChIKey is DQGIJCAOCOQMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3N2/c1-3-4-5-6-7-8-9-10-15-22-16-17-23(25(29)24(22)28)26-30-18-21(19-31-26)14-12-11-13-20(2)27/h16-20H,3-15H2,1-2H3.
What are the key properties of 2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine?
2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine has a molecular weight of 434.59 g/mol, XLogP of 8.18, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine is sourced from PubChem (CID 21197036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).