4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine

C21H22N4O2S — CID 20933367

IUPAC4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C21H22N4O2S/c26-28(27,16-18-7-3-1-4-8-18)25-13-11-24(12-14-25)21-15-20(22-17-23-21)19-9-5-2-6-10-19/h1-10,15,17H,11-14,16H2
InChIKeyYZRLJZGZDXMJPL-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.80
Rot. Bonds5

About 4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine

4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine (PubChem CID 20933367) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine
PubChem CID20933367
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C21H22N4O2S/c26-28(27,16-18-7-3-1-4-8-18)25-13-11-24(12-14-25)21-15-20(22-17-23-21)19-9-5-2-6-10-19/h1-10,15,17H,11-14,16H2
InChIKeyYZRLJZGZDXMJPL-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine
CID 53071533
4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56922983
4-(4-ethylsulfonylpiperazin-1-yl)-6-(4-fluorophenyl)pyrimidine
CID 53006604
4-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine
CID 90517124
4-phenyl-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 56764827
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-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine
CID 90517059
4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine
CID 53071567
2-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanamine
CID 82166143
3-(4-benzylsulfonylpiperazin-1-yl)pyridazine
CID 121060992
4-(6-phenylpyrimidin-4-yl)morpholine
CID 1082059

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine?
The IUPAC name of 4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine (CID 20933367) is 4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine.
What is the SMILES notation for 4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine?
The canonical SMILES for 4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine is O=S(=O)(Cc1ccccc1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1.
What is the InChIKey of 4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine?
The InChIKey is YZRLJZGZDXMJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-28(27,16-18-7-3-1-4-8-18)25-13-11-24(12-14-25)21-15-20(22-17-23-21)19-9-5-2-6-10-19/h1-10,15,17H,11-14,16H2.
What are the key properties of 4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine?
4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine has a molecular weight of 394.50 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine is sourced from PubChem (CID 20933367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).