1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione

C24H28N6O2 — CID 73328925

IUPAC1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(N1CCN(c3ccccc3)CC1)N2C
InChIInChI=1S/C24H28N6O2/c1-26-20-21(27(2)24(32)30(22(20)31)17-18-9-5-3-6-10-18)25-23(26)29-15-13-28(14-16-29)19-11-7-4-8-12-19/h3-12,20-21H,13-17H2,1-2H3
InChIKeyRDEXMWLFCAITKD-UHFFFAOYSA-N
MW432.53 g/mol
LogP1.90
Rot. Bonds3

About 1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione

1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione (PubChem CID 73328925) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
PubChem CID73328925
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(N1CCN(c3ccccc3)CC1)N2C
InChIInChI=1S/C24H28N6O2/c1-26-20-21(27(2)24(32)30(22(20)31)17-18-9-5-3-6-10-18)25-23(26)29-15-13-28(14-16-29)19-11-7-4-8-12-19/h3-12,20-21H,13-17H2,1-2H3
InChIKeyRDEXMWLFCAITKD-UHFFFAOYSA-N
XLogP1.90
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 73327927
1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212628
2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369400
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
1,3-dimethyl-8-(4-phenylpiperazin-1-yl)-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78202606
6-benzyl-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369230
1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 73329130
7-benzyl-1,3-dimethyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78212382
2-benzyl-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371046
6-benzyl-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327320
4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78331358
1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212821

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione (CID 73328925) is 1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione is CN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(N1CCN(c3ccccc3)CC1)N2C.
What is the InChIKey of 1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The InChIKey is RDEXMWLFCAITKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-26-20-21(27(2)24(32)30(22(20)31)17-18-9-5-3-6-10-18)25-23(26)29-15-13-28(14-16-29)19-11-7-4-8-12-19/h3-12,20-21H,13-17H2,1-2H3.
What are the key properties of 1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione has a molecular weight of 432.53 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73328925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).