4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone

C30H27F3N6O — CID 144859903

IUPAC4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1.Cc1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H16N4O.C12H11F3N2/c1-12-5-6-14(13(2)23)10-17(12)22-18-20-9-7-16(21-18)15-4-3-8-19-11-15;1-8-3-10(12(13,14)15)5-11(4-8)17-6-9(2)16-7-17/h3-11H,1-2H3,(H,20,21,22);3-7H,1-2H3
InChIKeyQYJUPJKIBUIZJK-UHFFFAOYSA-N
MW544.58 g/mol
LogP7.30
Rot. Bonds5

About 4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone

4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone (PubChem CID 144859903) has the molecular formula C30H27F3N6O and a molecular weight of 544.58 g/mol. Its IUPAC name is 4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
PubChem CID144859903
Molecular FormulaC30H27F3N6O
Molecular Weight544.58 g/mol
Exact Mass544.22
IUPAC Name4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1.Cc1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H16N4O.C12H11F3N2/c1-12-5-6-14(13(2)23)10-17(12)22-18-20-9-7-16(21-18)15-4-3-8-19-11-15;1-8-3-10(12(13,14)15)5-11(4-8)17-6-9(2)16-7-17/h3-11H,1-2H3,(H,20,21,22);3-7H,1-2H3
InChIKeyQYJUPJKIBUIZJK-UHFFFAOYSA-N
XLogP7.30
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone?
The IUPAC name of 4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone (CID 144859903) is 4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone.
What is the SMILES notation for 4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone?
The canonical SMILES for 4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone is CC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1.Cc1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone?
The InChIKey is QYJUPJKIBUIZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O.C12H11F3N2/c1-12-5-6-14(13(2)23)10-17(12)22-18-20-9-7-16(21-18)15-4-3-8-19-11-15;1-8-3-10(12(13,14)15)5-11(4-8)17-6-9(2)16-7-17/h3-11H,1-2H3,(H,20,21,22);3-7H,1-2H3.
What are the key properties of 4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone?
4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone has a molecular weight of 544.58 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone is sourced from PubChem (CID 144859903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).