2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine

C24H24F4N2 — CID 20708824

IUPAC2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(-c2cc(F)c(-c3cc(F)c(C)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C24H24F4N2/c1-3-4-5-6-7-8-16-13-29-24(30-14-16)18-11-21(27)23(22(28)12-18)17-9-19(25)15(2)20(26)10-17/h9-14H,3-8H2,1-2H3
InChIKeyHDUCLEQLUUMYRN-UHFFFAOYSA-N
MW416.46 g/mol
LogP7.19
Rot. Bonds8

About 2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine

2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine (PubChem CID 20708824) has the molecular formula C24H24F4N2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine.

Molecular Properties

Compound Name2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine
PubChem CID20708824
Molecular FormulaC24H24F4N2
Molecular Weight416.46 g/mol
Exact Mass416.19
IUPAC Name2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(-c2cc(F)c(-c3cc(F)c(C)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C24H24F4N2/c1-3-4-5-6-7-8-16-13-29-24(30-14-16)18-11-21(27)23(22(28)12-18)17-9-19(25)15(2)20(26)10-17/h9-14H,3-8H2,1-2H3
InChIKeyHDUCLEQLUUMYRN-UHFFFAOYSA-N
XLogP7.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 57.19
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-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 118501440
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine
CID 20708813
2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine
CID 18348269
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
2-fluoro-4-(5-octylpyrimidin-2-yl)phenol
CID 135689415
2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
CID 21270878
2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine
CID 21271029
5-(2,6-difluoro-4-pentylphenyl)-2-(3,5-difluorophenyl)pyrimidine
CID 19380596
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
4-[2,6-difluoro-4-(5-pentylpyrimidin-2-yl)phenyl]-2,5-difluorobenzonitrile
CID 19380602
5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
CID 22090391

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine?
The IUPAC name of 2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine (CID 20708824) is 2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine.
What is the SMILES notation for 2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine?
The canonical SMILES for 2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine is CCCCCCCc1cnc(-c2cc(F)c(-c3cc(F)c(C)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine?
The InChIKey is HDUCLEQLUUMYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N2/c1-3-4-5-6-7-8-16-13-29-24(30-14-16)18-11-21(27)23(22(28)12-18)17-9-19(25)15(2)20(26)10-17/h9-14H,3-8H2,1-2H3.
What are the key properties of 2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine?
2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine has a molecular weight of 416.46 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine is sourced from PubChem (CID 20708824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).