4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

C25H20FN5S — CID 20594027

IUPAC4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-n2cc(-c3cccs3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C25H20FN5S/c1-17(18-6-3-2-4-7-18)28-25-27-14-13-23(30-25)31-16-21(22-8-5-15-32-22)29-24(31)19-9-11-20(26)12-10-19/h2-17H,1H3,(H,27,28,30)/t17-/m0/s1
InChIKeyYHXGGIIVEZOFIA-KRWDZBQOSA-N
MW441.54 g/mol
LogP6.37
Rot. Bonds6

About 4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 20594027) has the molecular formula C25H20FN5S and a molecular weight of 441.54 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID20594027
Molecular FormulaC25H20FN5S
Molecular Weight441.54 g/mol
Exact Mass441.14
IUPAC Name4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-n2cc(-c3cccs3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C25H20FN5S/c1-17(18-6-3-2-4-7-18)28-25-27-14-13-23(30-25)31-16-21(22-8-5-15-32-22)29-24(31)19-9-11-20(26)12-10-19/h2-17H,1H3,(H,27,28,30)/t17-/m0/s1
InChIKeyYHXGGIIVEZOFIA-KRWDZBQOSA-N
XLogP6.37
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 20594027) is 4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is C[C@H](Nc1nccc(-n2cc(-c3cccs3)nc2-c2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is YHXGGIIVEZOFIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H20FN5S/c1-17(18-6-3-2-4-7-18)28-25-27-14-13-23(30-25)31-16-21(22-8-5-15-32-22)29-24(31)19-9-11-20(26)12-10-19/h2-17H,1H3,(H,27,28,30)/t17-/m0/s1.
What are the key properties of 4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 441.54 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-4-thiophen-2-ylimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 20594027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).