7-benzyl-2-(3-methoxyphenoxy)-1-methylpurin-6-one

C20H18N4O3 — CID 1258426

IUPAC7-benzyl-2-(3-methoxyphenoxy)-1-methylpurin-6-one
SMILESCOc1cccc(Oc2nc3ncn(Cc4ccccc4)c3c(=O)n2C)c1
InChIInChI=1S/C20H18N4O3/c1-23-19(25)17-18(21-13-24(17)12-14-7-4-3-5-8-14)22-20(23)27-16-10-6-9-15(11-16)26-2/h3-11,13H,12H2,1-2H3
InChIKeyDMTOMYPJDYUMLG-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.98
Rot. Bonds5

About 7-benzyl-2-(3-methoxyphenoxy)-1-methylpurin-6-one

7-benzyl-2-(3-methoxyphenoxy)-1-methylpurin-6-one (PubChem CID 1258426) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 7-benzyl-2-(3-methoxyphenoxy)-1-methylpurin-6-one.

Molecular Properties

Compound Name7-benzyl-2-(3-methoxyphenoxy)-1-methylpurin-6-one
PubChem CID1258426
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name7-benzyl-2-(3-methoxyphenoxy)-1-methylpurin-6-one
SMILESCOc1cccc(Oc2nc3ncn(Cc4ccccc4)c3c(=O)n2C)c1
InChIInChI=1S/C20H18N4O3/c1-23-19(25)17-18(21-13-24(17)12-14-7-4-3-5-8-14)22-20(23)27-16-10-6-9-15(11-16)26-2/h3-11,13H,12H2,1-2H3
InChIKeyDMTOMYPJDYUMLG-UHFFFAOYSA-N
XLogP2.98
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-(3-methoxyphenoxy)-1-methylpurin-6-one?
The IUPAC name of 7-benzyl-2-(3-methoxyphenoxy)-1-methylpurin-6-one (CID 1258426) is 7-benzyl-2-(3-methoxyphenoxy)-1-methylpurin-6-one.
What is the SMILES notation for 7-benzyl-2-(3-methoxyphenoxy)-1-methylpurin-6-one?
The canonical SMILES for 7-benzyl-2-(3-methoxyphenoxy)-1-methylpurin-6-one is COc1cccc(Oc2nc3ncn(Cc4ccccc4)c3c(=O)n2C)c1.
What is the InChIKey of 7-benzyl-2-(3-methoxyphenoxy)-1-methylpurin-6-one?
The InChIKey is DMTOMYPJDYUMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-23-19(25)17-18(21-13-24(17)12-14-7-4-3-5-8-14)22-20(23)27-16-10-6-9-15(11-16)26-2/h3-11,13H,12H2,1-2H3.
What are the key properties of 7-benzyl-2-(3-methoxyphenoxy)-1-methylpurin-6-one?
7-benzyl-2-(3-methoxyphenoxy)-1-methylpurin-6-one has a molecular weight of 362.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-(3-methoxyphenoxy)-1-methylpurin-6-one is sourced from PubChem (CID 1258426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).