2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one

C20H15F6N5OS — CID 25117905

IUPAC2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one
SMILESCN1C(=O)C(c2ccc(S(F)(F)(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIInChI=1S/C20H15F6N5OS/c1-31-18(32)20(30-19(31)27,13-2-5-15(6-3-13)33(22,23,24,25)26)14-4-7-17(21)16(8-14)12-9-28-11-29-10-12/h2-11H,1H3,(H2,27,30)
InChIKeyNXDNEYNDOBYWMB-UHFFFAOYSA-N
MW487.43 g/mol
LogP4.97
Rot. Bonds4

About 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one

2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one (PubChem CID 25117905) has the molecular formula C20H15F6N5OS and a molecular weight of 487.43 g/mol. Its IUPAC name is 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one
PubChem CID25117905
Molecular FormulaC20H15F6N5OS
Molecular Weight487.43 g/mol
Exact Mass487.09
IUPAC Name2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one
SMILESCN1C(=O)C(c2ccc(S(F)(F)(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIInChI=1S/C20H15F6N5OS/c1-31-18(32)20(30-19(31)27,13-2-5-15(6-3-13)33(22,23,24,25)26)14-4-7-17(21)16(8-14)12-9-28-11-29-10-12/h2-11H,1H3,(H2,27,30)
InChIKeyNXDNEYNDOBYWMB-UHFFFAOYSA-N
XLogP4.97
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one?
The IUPAC name of 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one (CID 25117905) is 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one.
What is the SMILES notation for 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one?
The canonical SMILES for 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one is CN1C(=O)C(c2ccc(S(F)(F)(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N.
What is the InChIKey of 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one?
The InChIKey is NXDNEYNDOBYWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N5OS/c1-31-18(32)20(30-19(31)27,13-2-5-15(6-3-13)33(22,23,24,25)26)14-4-7-17(21)16(8-14)12-9-28-11-29-10-12/h2-11H,1H3,(H2,27,30).
What are the key properties of 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one?
2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one has a molecular weight of 487.43 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one is sourced from PubChem (CID 25117905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).