6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid

C21H24FN5O2 — CID 57075267

IUPAC6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid
SMILESCC(C)(CCCC(=O)O)Cn1cnc(-c2ccc(F)cc2)c1-c1ccnc(N)n1
InChIInChI=1S/C21H24FN5O2/c1-21(2,10-3-4-17(28)29)12-27-13-25-18(14-5-7-15(22)8-6-14)19(27)16-9-11-24-20(23)26-16/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,28,29)(H2,23,24,26)
InChIKeyTYRJOFKSWXEZAK-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.01
Rot. Bonds8

About 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid

6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid (PubChem CID 57075267) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid
PubChem CID57075267
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid
SMILESCC(C)(CCCC(=O)O)Cn1cnc(-c2ccc(F)cc2)c1-c1ccnc(N)n1
InChIInChI=1S/C21H24FN5O2/c1-21(2,10-3-4-17(28)29)12-27-13-25-18(14-5-7-15(22)8-6-14)19(27)16-9-11-24-20(23)26-16/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,28,29)(H2,23,24,26)
InChIKeyTYRJOFKSWXEZAK-UHFFFAOYSA-N
XLogP4.01
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid?
The IUPAC name of 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid (CID 57075267) is 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid?
The canonical SMILES for 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid is CC(C)(CCCC(=O)O)Cn1cnc(-c2ccc(F)cc2)c1-c1ccnc(N)n1.
What is the InChIKey of 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid?
The InChIKey is TYRJOFKSWXEZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-21(2,10-3-4-17(28)29)12-27-13-25-18(14-5-7-15(22)8-6-14)19(27)16-9-11-24-20(23)26-16/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,28,29)(H2,23,24,26).
What are the key properties of 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid?
6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid has a molecular weight of 397.45 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 57075267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).