1,7-dibenzyl-8-phenyl-8,9-dihydropurin-2-one

C25H22N4O — CID 135516517

IUPAC1,7-dibenzyl-8-phenyl-8,9-dihydropurin-2-one
SMILESO=c1nc2c(cn1Cc1ccccc1)N(Cc1ccccc1)C(c1ccccc1)N2
InChIInChI=1S/C25H22N4O/c30-25-27-23-22(18-28(25)16-19-10-4-1-5-11-19)29(17-20-12-6-2-7-13-20)24(26-23)21-14-8-3-9-15-21/h1-15,18,24H,16-17H2,(H,26,27,30)
InChIKeyYLKNQQWWQZOUPO-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.42
Rot. Bonds5

About 1,7-dibenzyl-8-phenyl-8,9-dihydropurin-2-one

1,7-dibenzyl-8-phenyl-8,9-dihydropurin-2-one (PubChem CID 135516517) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 1,7-dibenzyl-8-phenyl-8,9-dihydropurin-2-one.

Molecular Properties

Compound Name1,7-dibenzyl-8-phenyl-8,9-dihydropurin-2-one
PubChem CID135516517
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name1,7-dibenzyl-8-phenyl-8,9-dihydropurin-2-one
SMILESO=c1nc2c(cn1Cc1ccccc1)N(Cc1ccccc1)C(c1ccccc1)N2
InChIInChI=1S/C25H22N4O/c30-25-27-23-22(18-28(25)16-19-10-4-1-5-11-19)29(17-20-12-6-2-7-13-20)24(26-23)21-14-8-3-9-15-21/h1-15,18,24H,16-17H2,(H,26,27,30)
InChIKeyYLKNQQWWQZOUPO-UHFFFAOYSA-N
XLogP4.42
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,7-dibenzyl-8-phenyl-8,9-dihydropurin-2-one?
The IUPAC name of 1,7-dibenzyl-8-phenyl-8,9-dihydropurin-2-one (CID 135516517) is 1,7-dibenzyl-8-phenyl-8,9-dihydropurin-2-one.
What is the SMILES notation for 1,7-dibenzyl-8-phenyl-8,9-dihydropurin-2-one?
The canonical SMILES for 1,7-dibenzyl-8-phenyl-8,9-dihydropurin-2-one is O=c1nc2c(cn1Cc1ccccc1)N(Cc1ccccc1)C(c1ccccc1)N2.
What is the InChIKey of 1,7-dibenzyl-8-phenyl-8,9-dihydropurin-2-one?
The InChIKey is YLKNQQWWQZOUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c30-25-27-23-22(18-28(25)16-19-10-4-1-5-11-19)29(17-20-12-6-2-7-13-20)24(26-23)21-14-8-3-9-15-21/h1-15,18,24H,16-17H2,(H,26,27,30).
What are the key properties of 1,7-dibenzyl-8-phenyl-8,9-dihydropurin-2-one?
1,7-dibenzyl-8-phenyl-8,9-dihydropurin-2-one has a molecular weight of 394.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibenzyl-8-phenyl-8,9-dihydropurin-2-one is sourced from PubChem (CID 135516517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).