2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine

C25H19F5N4 — CID 118593544

IUPAC2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine
SMILESCCCCCc1cnc(-c2cnc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3F)nc2)nc1
InChIInChI=1S/C25H19F5N4/c1-2-3-4-5-14-10-31-24(32-11-14)16-12-33-25(34-13-16)18-7-6-17(21(28)22(18)29)15-8-19(26)23(30)20(27)9-15/h6-13H,2-5H2,1H3
InChIKeySQUVMZHPQFGTOF-UHFFFAOYSA-N
MW470.45 g/mol
LogP6.70
Rot. Bonds7

About 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine

2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine (PubChem CID 118593544) has the molecular formula C25H19F5N4 and a molecular weight of 470.45 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine
PubChem CID118593544
Molecular FormulaC25H19F5N4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Name2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine
SMILESCCCCCc1cnc(-c2cnc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3F)nc2)nc1
InChIInChI=1S/C25H19F5N4/c1-2-3-4-5-14-10-31-24(32-11-14)16-12-33-25(34-13-16)18-7-6-17(21(28)22(18)29)15-8-19(26)23(30)20(27)9-15/h6-13H,2-5H2,1H3
InChIKeySQUVMZHPQFGTOF-UHFFFAOYSA-N
XLogP6.70
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine
CID 118593450
2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
CID 21270878
2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine
CID 21271029
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine
CID 20708813
2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine
CID 19103459
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
CID 21270896
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine
CID 58383520
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine
CID 21270877
2-fluoro-4-(5-octylpyrimidin-2-yl)phenol
CID 135689415

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine?
The IUPAC name of 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine (CID 118593544) is 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine.
What is the SMILES notation for 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine?
The canonical SMILES for 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine is CCCCCc1cnc(-c2cnc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3F)nc2)nc1.
What is the InChIKey of 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine?
The InChIKey is SQUVMZHPQFGTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N4/c1-2-3-4-5-14-10-31-24(32-11-14)16-12-33-25(34-13-16)18-7-6-17(21(28)22(18)29)15-8-19(26)23(30)20(27)9-15/h6-13H,2-5H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine?
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine has a molecular weight of 470.45 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine is sourced from PubChem (CID 118593544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).