2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C21H28N4O4S2 — CID 135401275

IUPAC2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)n1
InChIInChI=1S/C21H28N4O4S2/c1-4-5-17-13-19(26)23-21(22-17)30-14-20(27)24-8-10-25(11-9-24)31(28,29)18-7-6-15(2)12-16(18)3/h6-7,12-13H,4-5,8-11,14H2,1-3H3,(H,22,23,26)
InChIKeyCSMKZCWCMOIVHS-UHFFFAOYSA-N
MW464.61 g/mol
LogP1.96
Rot. Bonds7

About 2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135401275) has the molecular formula C21H28N4O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135401275
Molecular FormulaC21H28N4O4S2
Molecular Weight464.61 g/mol
Exact Mass464.16
IUPAC Name2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)n1
InChIInChI=1S/C21H28N4O4S2/c1-4-5-17-13-19(26)23-21(22-17)30-14-20(27)24-8-10-25(11-9-24)31(28,29)18-7-6-15(2)12-16(18)3/h6-7,12-13H,4-5,8-11,14H2,1-3H3,(H,22,23,26)
InChIKeyCSMKZCWCMOIVHS-UHFFFAOYSA-N
XLogP1.96
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135401275) is 2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)n1.
What is the InChIKey of 2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is CSMKZCWCMOIVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S2/c1-4-5-17-13-19(26)23-21(22-17)30-14-20(27)24-8-10-25(11-9-24)31(28,29)18-7-6-15(2)12-16(18)3/h6-7,12-13H,4-5,8-11,14H2,1-3H3,(H,22,23,26).
What are the key properties of 2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 464.61 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135401275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).