1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione

C24H27N5O2 — CID 78212628

IUPAC1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(N1CCCC1)N2Cc1ccccc1
InChIInChI=1S/C24H27N5O2/c1-26-21-20(22(30)29(24(26)31)17-19-12-6-3-7-13-19)28(16-18-10-4-2-5-11-18)23(25-21)27-14-8-9-15-27/h2-7,10-13,20-21H,8-9,14-17H2,1H3
InChIKeyMKUGKPWJSWQJLW-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.74
Rot. Bonds4

About 1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione

1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione (PubChem CID 78212628) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
PubChem CID78212628
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(N1CCCC1)N2Cc1ccccc1
InChIInChI=1S/C24H27N5O2/c1-26-21-20(22(30)29(24(26)31)17-19-12-6-3-7-13-19)28(16-18-10-4-2-5-11-18)23(25-21)27-14-8-9-15-27/h2-7,10-13,20-21H,8-9,14-17H2,1H3
InChIKeyMKUGKPWJSWQJLW-UHFFFAOYSA-N
XLogP2.74
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73328925
7-benzyl-1,3-dimethyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78212382
8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 73327927
1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212821
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
6-benzyl-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327320
1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 74609724
2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369400
1,3-dimethyl-8-(4-phenylpiperazin-1-yl)-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78202606
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78170191
6-benzyl-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369230

Frequently Asked Questions

What is the IUPAC name of 1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione (CID 78212628) is 1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione is CN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(N1CCCC1)N2Cc1ccccc1.
What is the InChIKey of 1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is MKUGKPWJSWQJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-26-21-20(22(30)29(24(26)31)17-19-12-6-3-7-13-19)28(16-18-10-4-2-5-11-18)23(25-21)27-14-8-9-15-27/h2-7,10-13,20-21H,8-9,14-17H2,1H3.
What are the key properties of 1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 417.51 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78212628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).