3-[4-[4-[2-(dimethylamino)ethyl]phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one

C25H26N4O3S — CID 157319178

IUPAC3-[4-[4-[2-(dimethylamino)ethyl]phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one
SMILESCN(C)CCc1ccc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4nccn4c3)cc2)cc1
InChIInChI=1S/C25H26N4O3S/c1-28(2)15-13-20-5-10-23(11-6-20)33(31,32)22-8-3-19(4-9-22)7-12-24(30)21-17-27-25-26-14-16-29(25)18-21/h3-6,8-11,14,16-18H,7,12-13,15H2,1-2H3
InChIKeyBDYSBUACPLKZTM-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.48
Rot. Bonds9

About 3-[4-[4-[2-(dimethylamino)ethyl]phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one

3-[4-[4-[2-(dimethylamino)ethyl]phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one (PubChem CID 157319178) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-[4-[4-[2-(dimethylamino)ethyl]phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-[4-[2-(dimethylamino)ethyl]phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one
PubChem CID157319178
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name3-[4-[4-[2-(dimethylamino)ethyl]phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one
SMILESCN(C)CCc1ccc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4nccn4c3)cc2)cc1
InChIInChI=1S/C25H26N4O3S/c1-28(2)15-13-20-5-10-23(11-6-20)33(31,32)22-8-3-19(4-9-22)7-12-24(30)21-17-27-25-26-14-16-29(25)18-21/h3-6,8-11,14,16-18H,7,12-13,15H2,1-2H3
InChIKeyBDYSBUACPLKZTM-UHFFFAOYSA-N
XLogP3.48
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]propan-1-one
CID 159019243
3-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]phenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one
CID 159742257
1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]propan-1-one
CID 162062654
3-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one
CID 157320792
3-[4-(2,3-dimethoxy-5-methylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one
CID 148805055
1-imidazo[1,2-a]pyrimidin-6-yl-3-[4-(2-methyl-4-propoxyphenyl)sulfonylphenyl]propan-1-one
CID 157328443
1-imidazo[1,2-a]pyridin-6-yl-3-[4-(4-methylsulfonylphenyl)sulfonylphenyl]propan-1-one
CID 159340424
N-[[4-(benzenesulfonyl)phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 71818455
3-[4-(4-ethoxyphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one
CID 149055168
3-[4-(3-ethylphenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one
CID 160997514
N-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 90012908
N-[[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 66613859

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-(dimethylamino)ethyl]phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one?
The IUPAC name of 3-[4-[4-[2-(dimethylamino)ethyl]phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one (CID 157319178) is 3-[4-[4-[2-(dimethylamino)ethyl]phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one.
What is the SMILES notation for 3-[4-[4-[2-(dimethylamino)ethyl]phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one?
The canonical SMILES for 3-[4-[4-[2-(dimethylamino)ethyl]phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one is CN(C)CCc1ccc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4nccn4c3)cc2)cc1.
What is the InChIKey of 3-[4-[4-[2-(dimethylamino)ethyl]phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one?
The InChIKey is BDYSBUACPLKZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-28(2)15-13-20-5-10-23(11-6-20)33(31,32)22-8-3-19(4-9-22)7-12-24(30)21-17-27-25-26-14-16-29(25)18-21/h3-6,8-11,14,16-18H,7,12-13,15H2,1-2H3.
What are the key properties of 3-[4-[4-[2-(dimethylamino)ethyl]phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one?
3-[4-[4-[2-(dimethylamino)ethyl]phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one has a molecular weight of 462.58 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-(dimethylamino)ethyl]phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyrimidin-6-ylpropan-1-one is sourced from PubChem (CID 157319178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).