4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine

C22H24N4O2S — CID 53071533

IUPAC4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine
SMILESCc1ccccc1-c1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)ncn1
InChIInChI=1S/C22H24N4O2S/c1-18-7-5-6-10-20(18)21-15-22(24-17-23-21)25-11-13-26(14-12-25)29(27,28)16-19-8-3-2-4-9-19/h2-10,15,17H,11-14,16H2,1H3
InChIKeyVTINSDXUKRXELQ-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.10
Rot. Bonds5

About 4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine

4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine (PubChem CID 53071533) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine
PubChem CID53071533
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine
SMILESCc1ccccc1-c1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)ncn1
InChIInChI=1S/C22H24N4O2S/c1-18-7-5-6-10-20(18)21-15-22(24-17-23-21)25-11-13-26(14-12-25)29(27,28)16-19-8-3-2-4-9-19/h2-10,15,17H,11-14,16H2,1H3
InChIKeyVTINSDXUKRXELQ-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine
CID 20933367
4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56922983
4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine
CID 53006626
3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 50840944
4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
CID 122337635
4-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine
CID 90517124
4-(4-ethylsulfonylpiperazin-1-yl)-6-(4-fluorophenyl)pyrimidine
CID 53006604
4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342117
4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342123
4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine
CID 90517059
(2-fluorophenyl)-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840875
3-(4-benzylsulfonylpiperazin-1-yl)pyridazine
CID 121060992

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine?
The IUPAC name of 4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine (CID 53071533) is 4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine?
The canonical SMILES for 4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine is Cc1ccccc1-c1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)ncn1.
What is the InChIKey of 4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine?
The InChIKey is VTINSDXUKRXELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-18-7-5-6-10-20(18)21-15-22(24-17-23-21)25-11-13-26(14-12-25)29(27,28)16-19-8-3-2-4-9-19/h2-10,15,17H,11-14,16H2,1H3.
What are the key properties of 4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine?
4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine has a molecular weight of 408.53 g/mol, XLogP of 3.10, 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-(2-methylphenyl)pyrimidine is sourced from PubChem (CID 53071533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).