5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine

C29H29BrN4O2S — CID 46131978

IUPAC5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine
SMILESCc1ccc(-c2nc(C)c(Cc3ccccc3)c(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)n2)cc1
InChIInChI=1S/C29H29BrN4O2S/c1-21-8-10-24(11-9-21)28-31-22(2)27(20-23-6-4-3-5-7-23)29(32-28)33-16-18-34(19-17-33)37(35,36)26-14-12-25(30)13-15-26/h3-15H,16-20H2,1-2H3
InChIKeyZXJIYGSWZSAXOY-UHFFFAOYSA-N
MW577.55 g/mol
LogP5.62
Rot. Bonds6

About 5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine

5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine (PubChem CID 46131978) has the molecular formula C29H29BrN4O2S and a molecular weight of 577.55 g/mol. Its IUPAC name is 5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine.

Molecular Properties

Compound Name5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine
PubChem CID46131978
Molecular FormulaC29H29BrN4O2S
Molecular Weight577.55 g/mol
Exact Mass576.12
IUPAC Name5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine
SMILESCc1ccc(-c2nc(C)c(Cc3ccccc3)c(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)n2)cc1
InChIInChI=1S/C29H29BrN4O2S/c1-21-8-10-24(11-9-21)28-31-22(2)27(20-23-6-4-3-5-7-23)29(32-28)33-16-18-34(19-17-33)37(35,36)26-14-12-25(30)13-15-26/h3-15H,16-20H2,1-2H3
InChIKeyZXJIYGSWZSAXOY-UHFFFAOYSA-N
XLogP5.62
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine
CID 42778525
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
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-methylquinoxaline
CID 31014988
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-cyclopropylmethanone
CID 5181766
4,5-dimethyl-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylpyrimidine
CID 56584266
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 3452300
5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 1027917
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42802580
5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
CID 4090160
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 46131663
(2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol
CID 93224590

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine?
The IUPAC name of 5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine (CID 46131978) is 5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine.
What is the SMILES notation for 5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine?
The canonical SMILES for 5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine is Cc1ccc(-c2nc(C)c(Cc3ccccc3)c(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)n2)cc1.
What is the InChIKey of 5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine?
The InChIKey is ZXJIYGSWZSAXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN4O2S/c1-21-8-10-24(11-9-21)28-31-22(2)27(20-23-6-4-3-5-7-23)29(32-28)33-16-18-34(19-17-33)37(35,36)26-14-12-25(30)13-15-26/h3-15H,16-20H2,1-2H3.
What are the key properties of 5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine?
5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine has a molecular weight of 577.55 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine is sourced from PubChem (CID 46131978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).