7-[2-(4-methoxyphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione

C16H18N4O4 — CID 4808157

IUPAC7-[2-(4-methoxyphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C16H18N4O4/c1-18-14-13(15(21)19(2)16(18)22)20(10-17-14)8-9-24-12-6-4-11(23-3)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyHVRXBEVVMWGJTI-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.52
Rot. Bonds5

About 7-[2-(4-methoxyphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-(4-methoxyphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 4808157) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 7-[2-(4-methoxyphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(4-methoxyphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID4808157
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name7-[2-(4-methoxyphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C16H18N4O4/c1-18-14-13(15(21)19(2)16(18)22)20(10-17-14)8-9-24-12-6-4-11(23-3)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyHVRXBEVVMWGJTI-UHFFFAOYSA-N
XLogP0.52
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 41109
CID 41109
CID 1084966
CID 1084966
CID 1084970
CID 1084970
CID 6448584
CID 6448584
CID 664757
CID 664757
CID 3830600
CID 3830600
CID 3154190
CID 3154190
CID 3877450
CID 3877450
CID 223561
CID 223561
CID 658198
CID 658198
CID 3064731
CID 3064731
CID 68898
CID 68898

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methoxyphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(4-methoxyphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione (CID 4808157) is 7-[2-(4-methoxyphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(4-methoxyphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(4-methoxyphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 7-[2-(4-methoxyphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is HVRXBEVVMWGJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-18-14-13(15(21)19(2)16(18)22)20(10-17-14)8-9-24-12-6-4-11(23-3)5-7-12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 7-[2-(4-methoxyphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(4-methoxyphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 330.34 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methoxyphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4808157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).