4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine

C20H28N6O2S — CID 56922983

IUPAC4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2cc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ncn2)CC1
InChIInChI=1S/C20H28N6O2S/c1-23-7-9-24(10-8-23)19-15-20(22-17-21-19)25-11-13-26(14-12-25)29(27,28)16-18-5-3-2-4-6-18/h2-6,15,17H,7-14,16H2,1H3
InChIKeyZAZJYPBYVDRDCM-UHFFFAOYSA-N
MW416.55 g/mol
LogP0.88
Rot. Bonds5

About 4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine

4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine (PubChem CID 56922983) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine
PubChem CID56922983
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC Name4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2cc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ncn2)CC1
InChIInChI=1S/C20H28N6O2S/c1-23-7-9-24(10-8-23)19-15-20(22-17-21-19)25-11-13-26(14-12-25)29(27,28)16-18-5-3-2-4-6-18/h2-6,15,17H,7-14,16H2,1H3
InChIKeyZAZJYPBYVDRDCM-UHFFFAOYSA-N
XLogP0.88
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine
CID 20933367
4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343620
4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine
CID 53071533
4-(4-methylpiperazin-1-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 56922206
4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342123
4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342117
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921546
4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
CID 122337635
4-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343646
4-(4-methylpiperazin-1-yl)-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
CID 122343389
3-(4-benzylsulfonylpiperazin-1-yl)pyridazine
CID 121060992
4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 122343153

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine (CID 56922983) is 4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine is CN1CCN(c2cc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ncn2)CC1.
What is the InChIKey of 4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine?
The InChIKey is ZAZJYPBYVDRDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2S/c1-23-7-9-24(10-8-23)19-15-20(22-17-21-19)25-11-13-26(14-12-25)29(27,28)16-18-5-3-2-4-6-18/h2-6,15,17H,7-14,16H2,1H3.
What are the key properties of 4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine?
4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine has a molecular weight of 416.55 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 56922983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).