8-(benzylamino)-3,7-dimethylpurine-2,6-dione

C14H15N5O2 — CID 677712

IUPAC8-(benzylamino)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H15N5O2/c1-18-10-11(19(2)14(21)17-12(10)20)16-13(18)15-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)(H,17,20,21)
InChIKeySGUHCAOVLSRBEM-UHFFFAOYSA-N
MW285.31 g/mol
LogP0.57
Rot. Bonds3

About 8-(benzylamino)-3,7-dimethylpurine-2,6-dione

8-(benzylamino)-3,7-dimethylpurine-2,6-dione (PubChem CID 677712) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 8-(benzylamino)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(benzylamino)-3,7-dimethylpurine-2,6-dione
PubChem CID677712
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name8-(benzylamino)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H15N5O2/c1-18-10-11(19(2)14(21)17-12(10)20)16-13(18)15-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)(H,17,20,21)
InChIKeySGUHCAOVLSRBEM-UHFFFAOYSA-N
XLogP0.57
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(benzylamino)-3,7-dimethylpurine-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

3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 3101070
N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 985871
8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride
CID 166190002
2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 5136088
8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 1115644
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
N-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 154745116
3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione
CID 134699914
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217
7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3157431
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 645373

Frequently Asked Questions

What is the IUPAC name of 8-(benzylamino)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(benzylamino)-3,7-dimethylpurine-2,6-dione (CID 677712) is 8-(benzylamino)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(benzylamino)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(benzylamino)-3,7-dimethylpurine-2,6-dione is Cn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(benzylamino)-3,7-dimethylpurine-2,6-dione?
The InChIKey is SGUHCAOVLSRBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-18-10-11(19(2)14(21)17-12(10)20)16-13(18)15-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)(H,17,20,21).
What are the key properties of 8-(benzylamino)-3,7-dimethylpurine-2,6-dione?
8-(benzylamino)-3,7-dimethylpurine-2,6-dione has a molecular weight of 285.31 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzylamino)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 677712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).