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

C17H22N4O3S — CID 121035218

IUPAC4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine
SMILESCCS(=O)(=O)N1CCN(c2cc(Oc3ccccc3)nc(C)n2)CC1
InChIInChI=1S/C17H22N4O3S/c1-3-25(22,23)21-11-9-20(10-12-21)16-13-17(19-14(2)18-16)24-15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3
InChIKeyDPUJYJRMHLHMOZ-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.05
Rot. Bonds5

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

4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine (PubChem CID 121035218) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine.

Molecular Properties

Compound Name4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine
PubChem CID121035218
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine
SMILESCCS(=O)(=O)N1CCN(c2cc(Oc3ccccc3)nc(C)n2)CC1
InChIInChI=1S/C17H22N4O3S/c1-3-25(22,23)21-11-9-20(10-12-21)16-13-17(19-14(2)18-16)24-15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3
InChIKeyDPUJYJRMHLHMOZ-UHFFFAOYSA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine?
The IUPAC name of 4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine (CID 121035218) is 4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine.
What is the SMILES notation for 4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine?
The canonical SMILES for 4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine is CCS(=O)(=O)N1CCN(c2cc(Oc3ccccc3)nc(C)n2)CC1.
What is the InChIKey of 4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine?
The InChIKey is DPUJYJRMHLHMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-3-25(22,23)21-11-9-20(10-12-21)16-13-17(19-14(2)18-16)24-15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of 4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine?
4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine has a molecular weight of 362.46 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine is sourced from PubChem (CID 121035218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).