1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione

C25H29N5O3 — CID 135402385

IUPAC1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione
SMILESCN1C(=O)N(Cc2ccccc2)C(=O)C2C1N/C(=N\CC1CCCO1)N2Cc1ccccc1
InChIInChI=1S/C25H29N5O3/c1-28-22-21(23(31)30(25(28)32)17-19-11-6-3-7-12-19)29(16-18-9-4-2-5-10-18)24(27-22)26-15-20-13-8-14-33-20/h2-7,9-12,20-22H,8,13-17H2,1H3,(H,26,27)
InChIKeyYTNJQVXMIQNRKJ-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.42
Rot. Bonds6

About 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione

1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 135402385) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione
PubChem CID135402385
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione
SMILESCN1C(=O)N(Cc2ccccc2)C(=O)C2C1N/C(=N\CC1CCCO1)N2Cc1ccccc1
InChIInChI=1S/C25H29N5O3/c1-28-22-21(23(31)30(25(28)32)17-19-11-6-3-7-12-19)29(16-18-9-4-2-5-10-18)24(27-22)26-15-20-13-8-14-33-20/h2-7,9-12,20-22H,8,13-17H2,1H3,(H,26,27)
InChIKeyYTNJQVXMIQNRKJ-UHFFFAOYSA-N
XLogP2.42
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione (CID 135402385) is 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione is CN1C(=O)N(Cc2ccccc2)C(=O)C2C1N/C(=N\CC1CCCO1)N2Cc1ccccc1.
What is the InChIKey of 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is YTNJQVXMIQNRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-28-22-21(23(31)30(25(28)32)17-19-11-6-3-7-12-19)29(16-18-9-4-2-5-10-18)24(27-22)26-15-20-13-8-14-33-20/h2-7,9-12,20-22H,8,13-17H2,1H3,(H,26,27).
What are the key properties of 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione?
1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 447.54 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 135402385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).