3,7-dibenzylpurin-2-one

C19H16N4O — CID 69156576

IUPAC3,7-dibenzylpurin-2-one
SMILESO=c1ncc2c(ncn2Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C19H16N4O/c24-19-20-11-17-18(23(19)13-16-9-5-2-6-10-16)21-14-22(17)12-15-7-3-1-4-8-15/h1-11,14H,12-13H2
InChIKeyBCXBUHAHWHUPHN-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.69
Rot. Bonds4

About 3,7-dibenzylpurin-2-one

3,7-dibenzylpurin-2-one (PubChem CID 69156576) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 3,7-dibenzylpurin-2-one.

Molecular Properties

Compound Name3,7-dibenzylpurin-2-one
PubChem CID69156576
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name3,7-dibenzylpurin-2-one
SMILESO=c1ncc2c(ncn2Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C19H16N4O/c24-19-20-11-17-18(23(19)13-16-9-5-2-6-10-16)21-14-22(17)12-15-7-3-1-4-8-15/h1-11,14H,12-13H2
InChIKeyBCXBUHAHWHUPHN-UHFFFAOYSA-N
XLogP2.69
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,7-dibenzylpurin-2-one?
The IUPAC name of 3,7-dibenzylpurin-2-one (CID 69156576) is 3,7-dibenzylpurin-2-one.
What is the SMILES notation for 3,7-dibenzylpurin-2-one?
The canonical SMILES for 3,7-dibenzylpurin-2-one is O=c1ncc2c(ncn2Cc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 3,7-dibenzylpurin-2-one?
The InChIKey is BCXBUHAHWHUPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c24-19-20-11-17-18(23(19)13-16-9-5-2-6-10-16)21-14-22(17)12-15-7-3-1-4-8-15/h1-11,14H,12-13H2.
What are the key properties of 3,7-dibenzylpurin-2-one?
3,7-dibenzylpurin-2-one has a molecular weight of 316.36 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibenzylpurin-2-one is sourced from PubChem (CID 69156576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).