2-benzylsulfanyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one

C18H22N4O4S2 — CID 135952638

IUPAC2-benzylsulfanyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)CC1
InChIInChI=1S/C18H22N4O4S2/c1-28(25,26)22-9-7-21(8-10-22)17(24)12-15-11-16(23)20-18(19-15)27-13-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3,(H,19,20,23)
InChIKeyNEDBJBQDMUYSCL-UHFFFAOYSA-N
MW422.53 g/mol
LogP0.71
Rot. Bonds6

About 2-benzylsulfanyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one

2-benzylsulfanyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one (PubChem CID 135952638) has the molecular formula C18H22N4O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one
PubChem CID135952638
Molecular FormulaC18H22N4O4S2
Molecular Weight422.53 g/mol
Exact Mass422.11
IUPAC Name2-benzylsulfanyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)CC1
InChIInChI=1S/C18H22N4O4S2/c1-28(25,26)22-9-7-21(8-10-22)17(24)12-15-11-16(23)20-18(19-15)27-13-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3,(H,19,20,23)
InChIKeyNEDBJBQDMUYSCL-UHFFFAOYSA-N
XLogP0.71
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one (CID 135952638) is 2-benzylsulfanyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one is CS(=O)(=O)N1CCN(C(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)CC1.
What is the InChIKey of 2-benzylsulfanyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one?
The InChIKey is NEDBJBQDMUYSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S2/c1-28(25,26)22-9-7-21(8-10-22)17(24)12-15-11-16(23)20-18(19-15)27-13-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3,(H,19,20,23).
What are the key properties of 2-benzylsulfanyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one?
2-benzylsulfanyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one has a molecular weight of 422.53 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135952638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).