7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione

C19H26N4O3S — CID 74609768

IUPAC7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCOc1ccc(CCN2C(SCC(C)C)=NC3C2C(=O)NC(=O)N3C)cc1
InChIInChI=1S/C19H26N4O3S/c1-12(2)11-27-19-20-16-15(17(24)21-18(25)22(16)3)23(19)10-9-13-5-7-14(26-4)8-6-13/h5-8,12,15-16H,9-11H2,1-4H3,(H,21,24,25)
InChIKeyRCYJOXYBLOFFAM-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.17
Rot. Bonds6

About 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione

7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione (PubChem CID 74609768) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
PubChem CID74609768
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCOc1ccc(CCN2C(SCC(C)C)=NC3C2C(=O)NC(=O)N3C)cc1
InChIInChI=1S/C19H26N4O3S/c1-12(2)11-27-19-20-16-15(17(24)21-18(25)22(16)3)23(19)10-9-13-5-7-14(26-4)8-6-13/h5-8,12,15-16H,9-11H2,1-4H3,(H,21,24,25)
InChIKeyRCYJOXYBLOFFAM-UHFFFAOYSA-N
XLogP2.17
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303689
3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303605
3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
CID 78201812
8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78218188
ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78218241
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 78212920
8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione
CID 78304642
8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78202269
3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 78206148
3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid
CID 78203642
7-[(4-chlorophenyl)methyl]-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78303522
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302970

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione (CID 74609768) is 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione is COc1ccc(CCN2C(SCC(C)C)=NC3C2C(=O)NC(=O)N3C)cc1.
What is the InChIKey of 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is RCYJOXYBLOFFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-12(2)11-27-19-20-16-15(17(24)21-18(25)22(16)3)23(19)10-9-13-5-7-14(26-4)8-6-13/h5-8,12,15-16H,9-11H2,1-4H3,(H,21,24,25).
What are the key properties of 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione?
7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 390.51 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74609768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).