4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one

C17H22N4O3S2 — CID 135600215

IUPAC4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc(=O)[nH]1
InChIInChI=1S/C17H22N4O3S2/c1-25-17-18-15(11-16(22)19-17)12-20-7-9-21(10-8-20)26(23,24)13-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3,(H,18,19,22)
InChIKeyWVJHNISQODOXSA-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.14
Rot. Bonds6

About 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one

4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135600215) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID135600215
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc(=O)[nH]1
InChIInChI=1S/C17H22N4O3S2/c1-25-17-18-15(11-16(22)19-17)12-20-7-9-21(10-8-20)26(23,24)13-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3,(H,18,19,22)
InChIKeyWVJHNISQODOXSA-UHFFFAOYSA-N
XLogP1.14
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,7-dimethyl-5-oxo-N-(2-phenylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 8087996
N-(1-benzylpropyl)-7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 23004554
3,7-dimethyl-5-oxo-N-(1-phenylbutan-2-yl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 20098607
6-{[({1-[(4-Fluorophenyl)methyl](4-piperidyl)}methyl)amino]sulfonyl}-3,7-dimet hyl-4-hydro-1,3-thiazolino[3,2-a]pyrimidin-5-one
CID 23004603
2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135401275
4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135465122
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135414013
2-((2-fluorobenzyl)thio)-6-(2-(4-(methylsulfonyl)piperazin-1-yl)-2-oxoethyl)pyrimidin-4(3H)-one
CID 135952770
6-[(4-Benzylpiperidino)sulfonyl]-7-methyl-5H-[1,3]thiazolo[3,2-A]pyrimidin-5-one
CID 8099656
7-{[4-(2-phenylethenesulfonyl)piperazin-1-yl]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2551780
4-[(7-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione
CID 23004540
2-(Benzylsulfanyl)-6-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyrimidin-4-one
CID 135952638

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one (CID 135600215) is 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is WVJHNISQODOXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-25-17-18-15(11-16(22)19-17)12-20-7-9-21(10-8-20)26(23,24)13-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3,(H,18,19,22).
What are the key properties of 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 394.52 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135600215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).