4-(4-benzylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine

C22H24N4O3S — CID 42474263

IUPAC4-(4-benzylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine
SMILESCc1nc(Oc2ccccc2)cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H24N4O3S/c1-18-23-21(16-22(24-18)29-20-10-6-3-7-11-20)25-12-14-26(15-13-25)30(27,28)17-19-8-4-2-5-9-19/h2-11,16H,12-15,17H2,1H3
InChIKeyCSXYLIHTGNRRKV-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.23
Rot. Bonds6

About 4-(4-benzylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine

4-(4-benzylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine (PubChem CID 42474263) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-(4-benzylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine.

Molecular Properties

Compound Name4-(4-benzylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine
PubChem CID42474263
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name4-(4-benzylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine
SMILESCc1nc(Oc2ccccc2)cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H24N4O3S/c1-18-23-21(16-22(24-18)29-20-10-6-3-7-11-20)25-12-14-26(15-13-25)30(27,28)17-19-8-4-2-5-9-19/h2-11,16H,12-15,17H2,1H3
InChIKeyCSXYLIHTGNRRKV-UHFFFAOYSA-N
XLogP3.23
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine?
The IUPAC name of 4-(4-benzylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine (CID 42474263) is 4-(4-benzylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine.
What is the SMILES notation for 4-(4-benzylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine?
The canonical SMILES for 4-(4-benzylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine is Cc1nc(Oc2ccccc2)cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1.
What is the InChIKey of 4-(4-benzylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine?
The InChIKey is CSXYLIHTGNRRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-18-23-21(16-22(24-18)29-20-10-6-3-7-11-20)25-12-14-26(15-13-25)30(27,28)17-19-8-4-2-5-9-19/h2-11,16H,12-15,17H2,1H3.
What are the key properties of 4-(4-benzylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine?
4-(4-benzylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine has a molecular weight of 424.53 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine is sourced from PubChem (CID 42474263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).