9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione

C16H18N4O2 — CID 10614021

IUPAC9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione
SMILESCc1nc2c(=O)n(C(C)C)c(=O)[nH]c2n1Cc1ccccc1
InChIInChI=1S/C16H18N4O2/c1-10(2)20-15(21)13-14(18-16(20)22)19(11(3)17-13)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,18,22)
InChIKeyOTQXVGMSKCFWGY-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.82
Rot. Bonds3

About 9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione

9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione (PubChem CID 10614021) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione
PubChem CID10614021
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione
SMILESCc1nc2c(=O)n(C(C)C)c(=O)[nH]c2n1Cc1ccccc1
InChIInChI=1S/C16H18N4O2/c1-10(2)20-15(21)13-14(18-16(20)22)19(11(3)17-13)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,18,22)
InChIKeyOTQXVGMSKCFWGY-UHFFFAOYSA-N
XLogP1.82
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-benzyl-1,8-dimethyl-3H-purine-2,6-dione
CID 662013
7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione
CID 91806342
6-benzyl-1,3-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazin-1-ium-5,7-dione
CID 91001144
8-(1,3-benzothiazol-2-yl)-9-benzyl-1-methyl-3H-purine-2,6-dione
CID 135891340
3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one
CID 143373161
1,3-dibenzyl-6-methyl-1,3,5-triazine-2,4-dione
CID 118357157
1-benzyl-2,4-dimethylbenzimidazole
CID 14933027
6-amino-9-benzyl-8-methyl-1H-purine-2-thione
CID 90376874
17-benzyl-14-methyl-13-(3-methylbutyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 4545475
3-benzyl-6-hydroxy-2-methylpyrimidin-4-one
CID 135737348
3-benzyl-8-methyl-7H-purine-2,6-dione
CID 69118502
9-benzyl-1-propyl-3H-purine-2,6-dione
CID 102076593

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione?
The IUPAC name of 9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione (CID 10614021) is 9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione.
What is the SMILES notation for 9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione?
The canonical SMILES for 9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione is Cc1nc2c(=O)n(C(C)C)c(=O)[nH]c2n1Cc1ccccc1.
What is the InChIKey of 9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione?
The InChIKey is OTQXVGMSKCFWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-10(2)20-15(21)13-14(18-16(20)22)19(11(3)17-13)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,18,22).
What are the key properties of 9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione?
9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione has a molecular weight of 298.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione is sourced from PubChem (CID 10614021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).