4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine

C21H21BrN4O3S — CID 121035219

IUPAC4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
SMILESCc1nc(Oc2ccccc2)cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C21H21BrN4O3S/c1-16-23-20(15-21(24-16)29-18-5-3-2-4-6-18)25-11-13-26(14-12-25)30(27,28)19-9-7-17(22)8-10-19/h2-10,15H,11-14H2,1H3
InChIKeyUHJKIYKXNDDZFC-UHFFFAOYSA-N
MW489.40 g/mol
LogP3.85
Rot. Bonds5

About 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine

4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine (PubChem CID 121035219) has the molecular formula C21H21BrN4O3S and a molecular weight of 489.40 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
PubChem CID121035219
Molecular FormulaC21H21BrN4O3S
Molecular Weight489.40 g/mol
Exact Mass488.05
IUPAC Name4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
SMILESCc1nc(Oc2ccccc2)cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C21H21BrN4O3S/c1-16-23-20(15-21(24-16)29-18-5-3-2-4-6-18)25-11-13-26(14-12-25)30(27,28)19-9-7-17(22)8-10-19/h2-10,15H,11-14H2,1H3
InChIKeyUHJKIYKXNDDZFC-UHFFFAOYSA-N
XLogP3.85
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 42474236
4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 121035207
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 121035192
4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 121035214
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 121035278
4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine
CID 121035218
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 121035215
2-methyl-4-(4-methylphenoxy)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 42474275
4-methoxy-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 42473791
1-(4-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine
CID 3264362
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-propoxypyrimidine
CID 42474017
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-propan-2-yloxypyrimidine
CID 42474150

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine?
The IUPAC name of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine (CID 121035219) is 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine.
What is the SMILES notation for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine?
The canonical SMILES for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine is Cc1nc(Oc2ccccc2)cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1.
What is the InChIKey of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine?
The InChIKey is UHJKIYKXNDDZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3S/c1-16-23-20(15-21(24-16)29-18-5-3-2-4-6-18)25-11-13-26(14-12-25)30(27,28)19-9-7-17(22)8-10-19/h2-10,15H,11-14H2,1H3.
What are the key properties of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine?
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine has a molecular weight of 489.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine is sourced from PubChem (CID 121035219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).