2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one

C20H18N4O2 — CID 159738998

IUPAC2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one
SMILESCCOc1cc(Cc2ccccc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C20H18N4O2/c1-2-26-16-11-14(10-13-6-4-3-5-7-13)8-9-15(16)18-23-19-17(20(25)24-18)21-12-22-19/h3-9,11-12H,2,10H2,1H3,(H2,21,22,23,24,25)
InChIKeyOIJFIHOLZHIWCN-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.30
Rot. Bonds5

About 2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one

2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one (PubChem CID 159738998) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one
PubChem CID159738998
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one
SMILESCCOc1cc(Cc2ccccc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C20H18N4O2/c1-2-26-16-11-14(10-13-6-4-3-5-7-13)8-9-15(16)18-23-19-17(20(25)24-18)21-12-22-19/h3-9,11-12H,2,10H2,1H3,(H2,21,22,23,24,25)
InChIKeyOIJFIHOLZHIWCN-UHFFFAOYSA-N
XLogP3.30
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one?
The IUPAC name of 2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one (CID 159738998) is 2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one is CCOc1cc(Cc2ccccc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one?
The InChIKey is OIJFIHOLZHIWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-2-26-16-11-14(10-13-6-4-3-5-7-13)8-9-15(16)18-23-19-17(20(25)24-18)21-12-22-19/h3-9,11-12H,2,10H2,1H3,(H2,21,22,23,24,25).
What are the key properties of 2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one?
2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one has a molecular weight of 346.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one is sourced from PubChem (CID 159738998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).