1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

C18H24N8O2S — CID 1395032

IUPAC1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)CC1
InChIInChI=1S/C18H24N8O2S/c1-22-7-9-25(10-8-22)17-21-14-13(15(27)24(3)18(28)23(14)2)26(17)11-12-29-16-19-5-4-6-20-16/h4-6H,7-12H2,1-3H3
InChIKeyRHUQMUXABKECTB-UHFFFAOYSA-N
MW416.51 g/mol
LogP-0.23
Rot. Bonds5

About 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (PubChem CID 1395032) has the molecular formula C18H24N8O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
PubChem CID1395032
Molecular FormulaC18H24N8O2S
Molecular Weight416.51 g/mol
Exact Mass416.17
IUPAC Name1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)CC1
InChIInChI=1S/C18H24N8O2S/c1-22-7-9-25(10-8-22)17-21-14-13(15(27)24(3)18(28)23(14)2)26(17)11-12-29-16-19-5-4-6-20-16/h4-6H,7-12H2,1-3H3
InChIKeyRHUQMUXABKECTB-UHFFFAOYSA-N
XLogP-0.23
TPSA94.08 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (CID 1395032) is 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)CC1.
What is the InChIKey of 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The InChIKey is RHUQMUXABKECTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O2S/c1-22-7-9-25(10-8-22)17-21-14-13(15(27)24(3)18(28)23(14)2)26(17)11-12-29-16-19-5-4-6-20-16/h4-6H,7-12H2,1-3H3.
What are the key properties of 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione has a molecular weight of 416.51 g/mol, XLogP of -0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is sourced from PubChem (CID 1395032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).