7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione

C20H29N7O2S — CID 78304908

IUPAC7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCc1cc(C)nc(SCCN2C(N3CCC(C)CC3)=NC3C2C(=O)NC(=O)N3C)n1
InChIInChI=1S/C20H29N7O2S/c1-12-5-7-26(8-6-12)19-23-16-15(17(28)24-20(29)25(16)4)27(19)9-10-30-18-21-13(2)11-14(3)22-18/h11-12,15-16H,5-10H2,1-4H3,(H,24,28,29)
InChIKeyUTZXEOZCLOLNTG-UHFFFAOYSA-N
MW431.57 g/mol
LogP1.47
Rot. Bonds4

About 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione

7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione (PubChem CID 78304908) has the molecular formula C20H29N7O2S and a molecular weight of 431.57 g/mol. Its IUPAC name is 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
PubChem CID78304908
Molecular FormulaC20H29N7O2S
Molecular Weight431.57 g/mol
Exact Mass431.21
IUPAC Name7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCc1cc(C)nc(SCCN2C(N3CCC(C)CC3)=NC3C2C(=O)NC(=O)N3C)n1
InChIInChI=1S/C20H29N7O2S/c1-12-5-7-26(8-6-12)19-23-16-15(17(28)24-20(29)25(16)4)27(19)9-10-30-18-21-13(2)11-14(3)22-18/h11-12,15-16H,5-10H2,1-4H3,(H,24,28,29)
InChIKeyUTZXEOZCLOLNTG-UHFFFAOYSA-N
XLogP1.47
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione (CID 78304908) is 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione is Cc1cc(C)nc(SCCN2C(N3CCC(C)CC3)=NC3C2C(=O)NC(=O)N3C)n1.
What is the InChIKey of 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione?
The InChIKey is UTZXEOZCLOLNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2S/c1-12-5-7-26(8-6-12)19-23-16-15(17(28)24-20(29)25(16)4)27(19)9-10-30-18-21-13(2)11-14(3)22-18/h11-12,15-16H,5-10H2,1-4H3,(H,24,28,29).
What are the key properties of 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione?
7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione has a molecular weight of 431.57 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78304908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).