4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine

C23H24BrClN4O2S — CID 42778525

IUPAC4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C23H24BrClN4O2S/c1-16-22(15-18-3-7-20(25)8-4-18)23(27-17(2)26-16)28-11-13-29(14-12-28)32(30,31)21-9-5-19(24)6-10-21/h3-10H,11-15H2,1-2H3
InChIKeyJQATWBJJAYJJTK-UHFFFAOYSA-N
MW535.90 g/mol
LogP4.61
Rot. Bonds5

About 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine

4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine (PubChem CID 42778525) has the molecular formula C23H24BrClN4O2S and a molecular weight of 535.90 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine
PubChem CID42778525
Molecular FormulaC23H24BrClN4O2S
Molecular Weight535.90 g/mol
Exact Mass534.05
IUPAC Name4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C23H24BrClN4O2S/c1-16-22(15-18-3-7-20(25)8-4-18)23(27-17(2)26-16)28-11-13-29(14-12-28)32(30,31)21-9-5-19(24)6-10-21/h3-10H,11-15H2,1-2H3
InChIKeyJQATWBJJAYJJTK-UHFFFAOYSA-N
XLogP4.61
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.90
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine
CID 46131978
5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 1030052
1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane
CID 1027901
1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane
CID 4621590
1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane
CID 5104023
8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline
CID 3430823
5-[(4-methoxyphenyl)methyl]-2,4-dimethyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 4172999
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine
CID 1466682
5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
CID 4090160
(4-chlorophenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 4112865
1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
CID 5198620
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-methylquinoxaline
CID 31014988

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine?
The IUPAC name of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine (CID 42778525) is 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine.
What is the SMILES notation for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine?
The canonical SMILES for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine is Cc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1.
What is the InChIKey of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine?
The InChIKey is JQATWBJJAYJJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN4O2S/c1-16-22(15-18-3-7-20(25)8-4-18)23(27-17(2)26-16)28-11-13-29(14-12-28)32(30,31)21-9-5-19(24)6-10-21/h3-10H,11-15H2,1-2H3.
What are the key properties of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine?
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine has a molecular weight of 535.90 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine is sourced from PubChem (CID 42778525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).