2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one

C18H24N8OS — CID 70859726

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one
SMILESCCn1c(N2CCNCC2)nc2nc(Sc3nc(C)cc(C)n3)n(C)c(=O)c21
InChIInChI=1S/C18H24N8OS/c1-5-26-13-14(22-17(26)25-8-6-19-7-9-25)23-18(24(4)15(13)27)28-16-20-11(2)10-12(3)21-16/h10,19H,5-9H2,1-4H3
InChIKeyDWRSAHCQXQHIJL-UHFFFAOYSA-N
MW400.51 g/mol
LogP1.12
Rot. Bonds4

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one (PubChem CID 70859726) has the molecular formula C18H24N8OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one
PubChem CID70859726
Molecular FormulaC18H24N8OS
Molecular Weight400.51 g/mol
Exact Mass400.18
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one
SMILESCCn1c(N2CCNCC2)nc2nc(Sc3nc(C)cc(C)n3)n(C)c(=O)c21
InChIInChI=1S/C18H24N8OS/c1-5-26-13-14(22-17(26)25-8-6-19-7-9-25)23-18(24(4)15(13)27)28-16-20-11(2)10-12(3)21-16/h10,19H,5-9H2,1-4H3
InChIKeyDWRSAHCQXQHIJL-UHFFFAOYSA-N
XLogP1.12
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one (CID 70859726) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one is CCn1c(N2CCNCC2)nc2nc(Sc3nc(C)cc(C)n3)n(C)c(=O)c21.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one?
The InChIKey is DWRSAHCQXQHIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8OS/c1-5-26-13-14(22-17(26)25-8-6-19-7-9-25)23-18(24(4)15(13)27)28-16-20-11(2)10-12(3)21-16/h10,19H,5-9H2,1-4H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one has a molecular weight of 400.51 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one is sourced from PubChem (CID 70859726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).