4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine

C20H22FN5OS — CID 69111375

IUPAC4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine
SMILESCN1CCC(c2nc(-c3ccccc3F)c(-c3ccnc(S(C)=O)n3)[nH]2)CC1
InChIInChI=1S/C20H22FN5OS/c1-26-11-8-13(9-12-26)19-24-17(14-5-3-4-6-15(14)21)18(25-19)16-7-10-22-20(23-16)28(2)27/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,24,25)
InChIKeyXFNJVNCJWFMGTE-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.22
Rot. Bonds4

About 4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine

4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine (PubChem CID 69111375) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine
PubChem CID69111375
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine
SMILESCN1CCC(c2nc(-c3ccccc3F)c(-c3ccnc(S(C)=O)n3)[nH]2)CC1
InChIInChI=1S/C20H22FN5OS/c1-26-11-8-13(9-12-26)19-24-17(14-5-3-4-6-15(14)21)18(25-19)16-7-10-22-20(23-16)28(2)27/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,24,25)
InChIKeyXFNJVNCJWFMGTE-UHFFFAOYSA-N
XLogP3.22
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine?
The IUPAC name of 4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine (CID 69111375) is 4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine.
What is the SMILES notation for 4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine?
The canonical SMILES for 4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine is CN1CCC(c2nc(-c3ccccc3F)c(-c3ccnc(S(C)=O)n3)[nH]2)CC1.
What is the InChIKey of 4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine?
The InChIKey is XFNJVNCJWFMGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-26-11-8-13(9-12-26)19-24-17(14-5-3-4-6-15(14)21)18(25-19)16-7-10-22-20(23-16)28(2)27/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,24,25).
What are the key properties of 4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine?
4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine has a molecular weight of 399.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine is sourced from PubChem (CID 69111375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).