3-[[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]methyl]benzamide

C21H17FN6O — CID 44568335

IUPAC3-[[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]methyl]benzamide
SMILESNC(=O)c1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)c1
InChIInChI=1S/C21H17FN6O/c22-16-6-4-14(5-7-16)18-19(17-8-9-25-21(24)27-17)28(12-26-18)11-13-2-1-3-15(10-13)20(23)29/h1-10,12H,11H2,(H2,23,29)(H2,24,25,27)
InChIKeyTZFULUKBMIXHAF-UHFFFAOYSA-N
MW388.41 g/mol
LogP2.88
Rot. Bonds5

About 3-[[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]methyl]benzamide

3-[[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]methyl]benzamide (PubChem CID 44568335) has the molecular formula C21H17FN6O and a molecular weight of 388.41 g/mol. Its IUPAC name is 3-[[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]methyl]benzamide
PubChem CID44568335
Molecular FormulaC21H17FN6O
Molecular Weight388.41 g/mol
Exact Mass388.14
IUPAC Name3-[[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]methyl]benzamide
SMILESNC(=O)c1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)c1
InChIInChI=1S/C21H17FN6O/c22-16-6-4-14(5-7-16)18-19(17-8-9-25-21(24)27-17)28(12-26-18)11-13-2-1-3-15(10-13)20(23)29/h1-10,12H,11H2,(H2,23,29)(H2,24,25,27)
InChIKeyTZFULUKBMIXHAF-UHFFFAOYSA-N
XLogP2.88
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]methyl]benzamide?
The IUPAC name of 3-[[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]methyl]benzamide (CID 44568335) is 3-[[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]methyl]benzamide is NC(=O)c1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)c1.
What is the InChIKey of 3-[[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]methyl]benzamide?
The InChIKey is TZFULUKBMIXHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O/c22-16-6-4-14(5-7-16)18-19(17-8-9-25-21(24)27-17)28(12-26-18)11-13-2-1-3-15(10-13)20(23)29/h1-10,12H,11H2,(H2,23,29)(H2,24,25,27).
What are the key properties of 3-[[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]methyl]benzamide?
3-[[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]methyl]benzamide has a molecular weight of 388.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 44568335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).