8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione

C16H18N4O3 — CID 158817113

IUPAC8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1ccc(CCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C16H18N4O3/c1-19-14-13(15(21)20(2)16(19)22)17-12(18-14)9-6-10-4-7-11(23-3)8-5-10/h4-5,7-8H,6,9H2,1-3H3,(H,17,18)
InChIKeyWPFMRBBYPXFRFY-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.75
Rot. Bonds4

About 8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione

8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 158817113) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID158817113
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1ccc(CCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C16H18N4O3/c1-19-14-13(15(21)20(2)16(19)22)17-12(18-14)9-6-10-4-7-11(23-3)8-5-10/h4-5,7-8H,6,9H2,1-3H3,(H,17,18)
InChIKeyWPFMRBBYPXFRFY-UHFFFAOYSA-N
XLogP0.75
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 91947875
1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione
CID 90447937
N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide
CID 91948094
8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493345
8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 155514100
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 91947869
N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide
CID 91948075
3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
CID 115925676
8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91949696
8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 4254265
8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 20704989
1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione
CID 118982062

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 158817113) is 8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione is COc1ccc(CCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is WPFMRBBYPXFRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-19-14-13(15(21)20(2)16(19)22)17-12(18-14)9-6-10-4-7-11(23-3)8-5-10/h4-5,7-8H,6,9H2,1-3H3,(H,17,18).
What are the key properties of 8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 314.35 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 158817113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).