3-[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one

C22H18FN3O4S — CID 152790675

IUPAC3-[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4nccn4c3)cc2)cc1F
InChIInChI=1S/C22H18FN3O4S/c1-30-21-9-7-18(12-19(21)23)31(28,29)17-5-2-15(3-6-17)4-8-20(27)16-13-25-22-24-10-11-26(22)14-16/h2-3,5-7,9-14H,4,8H2,1H3
InChIKeySHGYKMRXZKJHIA-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.53
Rot. Bonds7

About 3-[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one

3-[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one (PubChem CID 152790675) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one
PubChem CID152790675
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name3-[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4nccn4c3)cc2)cc1F
InChIInChI=1S/C22H18FN3O4S/c1-30-21-9-7-18(12-19(21)23)31(28,29)17-5-2-15(3-6-17)4-8-20(27)16-13-25-22-24-10-11-26(22)14-16/h2-3,5-7,9-14H,4,8H2,1H3
InChIKeySHGYKMRXZKJHIA-UHFFFAOYSA-N
XLogP3.53
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one?
The IUPAC name of 3-[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one (CID 152790675) is 3-[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one.
What is the SMILES notation for 3-[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one?
The canonical SMILES for 3-[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one is COc1ccc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4nccn4c3)cc2)cc1F.
What is the InChIKey of 3-[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one?
The InChIKey is SHGYKMRXZKJHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-30-21-9-7-18(12-19(21)23)31(28,29)17-5-2-15(3-6-17)4-8-20(27)16-13-25-22-24-10-11-26(22)14-16/h2-3,5-7,9-14H,4,8H2,1H3.
What are the key properties of 3-[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one?
3-[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one has a molecular weight of 439.47 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one is sourced from PubChem (CID 152790675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).