3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one

C24H23N3O5S — CID 148805055

IUPAC3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one
SMILESCOc1cc(C)cc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4nccn4c3)cc2)c1OC
InChIInChI=1S/C24H23N3O5S/c1-16-12-21(31-2)23(32-3)22(13-16)33(29,30)19-7-4-17(5-8-19)6-9-20(28)18-14-26-24-25-10-11-27(24)15-18/h4-5,7-8,10-15H,6,9H2,1-3H3
InChIKeyOOUFOHYIYYRZFZ-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.70
Rot. Bonds8

About 3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one

3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one (PubChem CID 148805055) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one
PubChem CID148805055
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one
SMILESCOc1cc(C)cc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4nccn4c3)cc2)c1OC
InChIInChI=1S/C24H23N3O5S/c1-16-12-21(31-2)23(32-3)22(13-16)33(29,30)19-7-4-17(5-8-19)6-9-20(28)18-14-26-24-25-10-11-27(24)15-18/h4-5,7-8,10-15H,6,9H2,1-3H3
InChIKeyOOUFOHYIYYRZFZ-UHFFFAOYSA-N
XLogP3.70
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one?
The IUPAC name of 3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one (CID 148805055) is 3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one.
What is the SMILES notation for 3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one?
The canonical SMILES for 3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one is COc1cc(C)cc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4nccn4c3)cc2)c1OC.
What is the InChIKey of 3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one?
The InChIKey is OOUFOHYIYYRZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-16-12-21(31-2)23(32-3)22(13-16)33(29,30)19-7-4-17(5-8-19)6-9-20(28)18-14-26-24-25-10-11-27(24)15-18/h4-5,7-8,10-15H,6,9H2,1-3H3.
What are the key properties of 3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one?
3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one has a molecular weight of 465.53 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one is sourced from PubChem (CID 148805055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).