4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine

C21H25ClN6O3S — CID 122345266

IUPAC4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2cc(-n3cnc(C)c3C)nc(C)n2)CC1
InChIInChI=1S/C21H25ClN6O3S/c1-14-15(2)28(13-23-14)21-12-20(24-16(3)25-21)26-7-9-27(10-8-26)32(29,30)19-11-17(22)5-6-18(19)31-4/h5-6,11-13H,7-10H2,1-4H3
InChIKeyUKQHSZZDYWAMCZ-UHFFFAOYSA-N
MW476.99 g/mol
LogP2.76
Rot. Bonds5

About 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine

4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine (PubChem CID 122345266) has the molecular formula C21H25ClN6O3S and a molecular weight of 476.99 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
PubChem CID122345266
Molecular FormulaC21H25ClN6O3S
Molecular Weight476.99 g/mol
Exact Mass476.14
IUPAC Name4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2cc(-n3cnc(C)c3C)nc(C)n2)CC1
InChIInChI=1S/C21H25ClN6O3S/c1-14-15(2)28(13-23-14)21-12-20(24-16(3)25-21)26-7-9-27(10-8-26)32(29,30)19-11-17(22)5-6-18(19)31-4/h5-6,11-13H,7-10H2,1-4H3
InChIKeyUKQHSZZDYWAMCZ-UHFFFAOYSA-N
XLogP2.76
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine
CID 122351859
4-(4,5-dimethylimidazol-1-yl)-2-methyl-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 122345265
4-(4,5-dimethylimidazol-1-yl)-2-methyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 70704064
8-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylquinoline
CID 122345055
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 121061024
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345028
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342145
4-(4,5-dimethylimidazol-1-yl)-2-methyl-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345039
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
CID 122345029
4-(4,5-dimethylimidazol-1-yl)-6-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345271
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060951
4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345269

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine?
The IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine (CID 122345266) is 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine.
What is the SMILES notation for 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine?
The canonical SMILES for 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine is COc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2cc(-n3cnc(C)c3C)nc(C)n2)CC1.
What is the InChIKey of 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine?
The InChIKey is UKQHSZZDYWAMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3S/c1-14-15(2)28(13-23-14)21-12-20(24-16(3)25-21)26-7-9-27(10-8-26)32(29,30)19-11-17(22)5-6-18(19)31-4/h5-6,11-13H,7-10H2,1-4H3.
What are the key properties of 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine?
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine has a molecular weight of 476.99 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine is sourced from PubChem (CID 122345266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).