2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine

C16H9F4N3 — CID 118489503

IUPAC2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine
SMILESCc1cnc(-c2cnc(-c3cc(F)c(F)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C16H9F4N3/c1-8-5-22-16(23-6-8)10-4-13(19)15(21-7-10)9-2-11(17)14(20)12(18)3-9/h2-7H,1H3
InChIKeyYOGAOGRKCHTZDP-UHFFFAOYSA-N
MW319.26 g/mol
LogP4.07
Rot. Bonds2

About 2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine

2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine (PubChem CID 118489503) has the molecular formula C16H9F4N3 and a molecular weight of 319.26 g/mol. Its IUPAC name is 2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine
PubChem CID118489503
Molecular FormulaC16H9F4N3
Molecular Weight319.26 g/mol
Exact Mass319.07
IUPAC Name2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine
SMILESCc1cnc(-c2cnc(-c3cc(F)c(F)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C16H9F4N3/c1-8-5-22-16(23-6-8)10-4-13(19)15(21-7-10)9-2-11(17)14(20)12(18)3-9/h2-7H,1H3
InChIKeyYOGAOGRKCHTZDP-UHFFFAOYSA-N
XLogP4.07
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine
CID 71024195
2-(3,4-difluorophenyl)-5-methylpyrimidine
CID 14365247
bis(2-[6-(3,4-difluorophenyl)-5-fluoro-3-pyridinyl]-5-methylpyrimidine);tris(3-fluoro-2-(4-fluorophenyl)-5-(5-methyl-2-pyridinyl)pyridine);3-fluoro-5-(5-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]pyridine;tris(2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine)
CID 159653955
5-methyl-2-(3,4,5-trifluorophenyl)pyridine
CID 168823076
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine
CID 58090396
5-ethyl-2-(3,4,5-trifluorophenyl)pyrimidine
CID 19818152
2-(3,5-difluoro-4-methylphenyl)-5-(4-methylphenyl)pyrimidine
CID 20683281
2-methyl-5-(5-methylpyrimidin-2-yl)pyrimidine
CID 90064781
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane
CID 143980133
2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine
CID 162556013
2-(4-methylphenyl)-5-(5-methylpyrimidin-2-yl)pyrimidine
CID 90064783
3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite
CID 91616302

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine?
The IUPAC name of 2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine (CID 118489503) is 2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine.
What is the SMILES notation for 2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine?
The canonical SMILES for 2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine is Cc1cnc(-c2cnc(-c3cc(F)c(F)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine?
The InChIKey is YOGAOGRKCHTZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4N3/c1-8-5-22-16(23-6-8)10-4-13(19)15(21-7-10)9-2-11(17)14(20)12(18)3-9/h2-7H,1H3.
What are the key properties of 2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine?
2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine has a molecular weight of 319.26 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine is sourced from PubChem (CID 118489503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).