8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione

C16H18N4O4 — CID 947545

IUPAC8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1ccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIInChI=1S/C16H18N4O4/c1-18-12-13(19(2)16(22)20(3)14(12)21)17-15(18)24-9-10-5-7-11(23-4)8-6-10/h5-8H,9H2,1-4H3
InChIKeyRBEKMVCVRALQIG-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.56
Rot. Bonds4

About 8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione

8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 947545) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
PubChem CID947545
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1ccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIInChI=1S/C16H18N4O4/c1-18-12-13(19(2)16(22)20(3)14(12)21)17-15(18)24-9-10-5-7-11(23-4)8-6-10/h5-8H,9H2,1-4H3
InChIKeyRBEKMVCVRALQIG-UHFFFAOYSA-N
XLogP0.56
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione
CID 53375712
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione
CID 21234463
1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione
CID 172772688
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 6494603
8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1303457
8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70693293
7-[(4-methoxyphenyl)methoxy]-1,3,6-trimethylthieno[3,2-d]pyrimidine-2,4-dione
CID 10521512
7-[(2-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1276974
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione (CID 947545) is 8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione is COc1ccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1.
What is the InChIKey of 8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is RBEKMVCVRALQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-18-12-13(19(2)16(22)20(3)14(12)21)17-15(18)24-9-10-5-7-11(23-4)8-6-10/h5-8H,9H2,1-4H3.
What are the key properties of 8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione?
8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 330.34 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 947545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).