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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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).